CID 439959

Benzyl cetraxate(1+)

Structural Information

Molecular Formula
C24H29NO4
SMILES
C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2
InChIKey
LPWHBGUXJFSETQ-UHFFFAOYSA-N
Compound name
[4-(3-oxo-3-phenylmethoxypropyl)phenyl] 4-(aminomethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

395.20966 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.21694 197.7
[M+Na]+ 418.19888 198.5
[M-H]- 394.20238 204.8
[M+NH4]+ 413.24348 206.9
[M+K]+ 434.17282 194.6
[M+H-H2O]+ 378.20692 187.2
[M+HCOO]- 440.20786 215.1
[M+CH3COO]- 454.22351 222.7
[M+Na-2H]- 416.18433 195.6
[M]+ 395.20911 195.0
[M]- 395.21021 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe