CID 444394

(1s,2s,5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](C[C@H]1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCCC(=O)O

InChI

InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

InChIKey

OBWILOKKNDYPLX-HBMCJLEFSA-N

Compound name

4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl]amino]butanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 381.194 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	382.20128	192.1
[M+Na]+	404.18322	193.4
[M-H]-	380.18672	197.5
[M+NH4]+	399.22782	201.0
[M+K]+	420.15716	188.5
[M+H-H2O]+	364.19126	182.6
[M+HCOO]-	426.19220	207.4
[M+CH3COO]-	440.20785	217.8
[M+Na-2H]-	402.16867	190.1
[M]+	381.19345	187.1
[M]-	381.19455	187.1

Literature stripe

Patent stripe