Hello,

I'm working with highly charged supramolecular systems and there is a discrepancy of one unit between my experimental and calculated data. I'm using ChemCalc to calculate the mass spectrum and ESI-MS as ionization method.may be

Here is the formula of my compound

[C221H252F15N32O31Pd8S5Zn2]3+

The experimental average is 1758.2672 and the calculated one is 1759.6142.

I notice that this behavior of having one plus unit occurs for all the 3+, 4+ and 5+ ions in my system, so I discarded the formation of some adduct.

I appreciated any insight into why this maybe happening.