CID 490919

(2r)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C27H26N4O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@H](C4=CC=CC=C4)C(=O)O)N=C2C5=CC=CC=N5
InChI
InChI=1S/C27H26N4O3/c32-26(30-24(27(33)34)18-9-3-1-4-10-18)19-14-15-23-22(17-19)29-25(21-13-7-8-16-28-21)31(23)20-11-5-2-6-12-20/h1,3-4,7-10,13-17,20,24H,2,5-6,11-12H2,(H,30,32)(H,33,34)/t24-/m1/s1
InChIKey
OOWYDYIBJJCVNP-XMMPIXPASA-N
Compound name
(2R)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2005 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20778 206.0
[M+Na]+ 477.18972 208.5
[M-H]- 453.19322 213.5
[M+NH4]+ 472.23432 210.4
[M+K]+ 493.16366 202.0
[M+H-H2O]+ 437.19776 193.3
[M+HCOO]- 499.19870 219.2
[M+CH3COO]- 513.21435 211.8
[M+Na-2H]- 475.17517 205.5
[M]+ 454.19995 201.8
[M]- 454.20105 201.8
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.