CID 34380

28979-97-7

Structural Information

Molecular Formula
C34H50N2O4
SMILES
C[N+](C)(CC1CCCCC1O)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+](C)(C)CC4CCCCC4O
InChI
InChI=1S/C34H50N2O4/c1-35(2,23-29-9-5-7-11-31(29)37)33(39)21-25-13-17-27(18-14-25)28-19-15-26(16-20-28)22-34(40)36(3,4)24-30-10-6-8-12-32(30)38/h13-20,29-32,37-38H,5-12,21-24H2,1-4H3/q+2
InChIKey
DEZKBJIPZQRILV-UHFFFAOYSA-N
Compound name
(2-hydroxycyclohexyl)methyl-[2-[4-[4-[2-[(2-hydroxycyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3771 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.38438 236.0
[M+Na]+ 573.36632 231.0
[M-H]- 549.36982 244.8
[M+NH4]+ 568.41092 238.1
[M+K]+ 589.34026 216.1
[M+H-H2O]+ 533.37436 229.9
[M+HCOO]- 595.37530 243.7
[M+CH3COO]- 609.39095 243.2
[M+Na-2H]- 571.35177 236.7
[M]+ 550.37655 226.6
[M]- 550.37765 226.6
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.