CID 34156

28120-80-1

Structural Information

Molecular Formula
C32H50N2O6
SMILES
CC(=O)OC1CCCCC1C[N+](C)(C)CC(=O)C2=CC=C(C=C2)C(=O)C[N+](C)(C)CC3CCCCC3OC(=O)C
InChI
InChI=1S/C32H50N2O6/c1-23(35)39-31-13-9-7-11-27(31)19-33(3,4)21-29(37)25-15-17-26(18-16-25)30(38)22-34(5,6)20-28-12-8-10-14-32(28)40-24(2)36/h15-18,27-28,31-32H,7-14,19-22H2,1-6H3/q+2
InChIKey
JQZFWZKXSHSTHZ-UHFFFAOYSA-N
Compound name
(2-acetyloxycyclohexyl)methyl-[2-[4-[2-[(2-acetyloxycyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3669 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.374176 233.5
[M+Na]+ 581.356118 228.4
[M-H]- 557.359624 241.8
[M+NH4]+ 576.400723 236.7
[M+K]+ 597.330058 216.9
[M+H-H2O]+ 541.364160 228.7
[M+HCOO]- 603.365101 242.8
[M+CH3COO]- 617.380751 248.0
[M+Na-2H]- 579.341566 233.5
[M]+ 558.36635142 229.3
[M]- 558.36744858 229.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.