CID 34096

28003-35-2

Structural Information

Molecular Formula
C38H54N2O6
SMILES
CC(=O)OC1CCCCC1C[N+](C)(C)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4OC(=O)C
InChI
InChI=1S/C38H54N2O6/c1-27(41)45-35-13-9-7-11-33(35)25-39(3,4)37(43)23-29-15-19-31(20-16-29)32-21-17-30(18-22-32)24-38(44)40(5,6)26-34-12-8-10-14-36(34)46-28(2)42/h15-22,33-36H,7-14,23-26H2,1-6H3/q+2
InChIKey
HZRVUBSJXSHDGC-UHFFFAOYSA-N
Compound name
(2-acetyloxycyclohexyl)methyl-[2-[4-[4-[2-[(2-acetyloxycyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3982 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.40548 255.3
[M+Na]+ 657.38742 248.9
[M-H]- 633.39092 265.8
[M+NH4]+ 652.43202 254.7
[M+K]+ 673.36136 236.5
[M+H-H2O]+ 617.39546 248.1
[M+HCOO]- 679.39640 263.1
[M+CH3COO]- 693.41205 260.9
[M+Na-2H]- 655.37287 253.7
[M]+ 634.39765 250.3
[M]- 634.39875 250.3
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.