CID 490911

(2s)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C24H28N4O3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)C4CCCCC4
InChI
InChI=1S/C24H28N4O3/c1-15(2)21(24(30)31)27-23(29)16-11-12-20-19(14-16)26-22(18-10-6-7-13-25-18)28(20)17-8-4-3-5-9-17/h6-7,10-15,17,21H,3-5,8-9H2,1-2H3,(H,27,29)(H,30,31)/t21-/m0/s1
InChIKey
KORDTDKSCOBUFV-NRFANRHFSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.21616 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22344 200.3
[M+Na]+ 443.20538 202.9
[M-H]- 419.20888 205.0
[M+NH4]+ 438.24998 206.8
[M+K]+ 459.17932 197.9
[M+H-H2O]+ 403.21342 189.2
[M+HCOO]- 465.21436 212.5
[M+CH3COO]- 479.23001 227.9
[M+Na-2H]- 441.19083 197.9
[M]+ 420.21561 197.4
[M]- 420.21671 197.4
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.