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]+ 559.37418 233.5
[M+Na]+ 581.35612 228.4
[M-H]- 557.35962 241.8
[M+NH4]+ 576.40072 236.7
[M+K]+ 597.33006 216.9
[M+H-H2O]+ 541.36416 228.7
[M+HCOO]- 603.36510 242.8
[M+CH3COO]- 617.38075 248.0
[M+Na-2H]- 579.34157 233.5
[M]+ 558.36635 229.3
[M]- 558.36745 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.