CID 490930

L-histidine, n-[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C25H26N6O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)N=C2C5=CC=CC=N5
InChI
InChI=1S/C25H26N6O3/c32-24(30-21(25(33)34)13-17-14-26-15-28-17)16-9-10-22-20(12-16)29-23(19-8-4-5-11-27-19)31(22)18-6-2-1-3-7-18/h4-5,8-12,14-15,18,21H,1-3,6-7,13H2,(H,26,28)(H,30,32)(H,33,34)/t21-/m0/s1
InChIKey
VWOQTQMXTAQKJN-NRFANRHFSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.20663 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21391 202.7
[M+Na]+ 481.19585 205.4
[M-H]- 457.19935 207.8
[M+NH4]+ 476.24045 205.7
[M+K]+ 497.16979 198.8
[M+H-H2O]+ 441.20389 190.6
[M+HCOO]- 503.20483 213.6
[M+CH3COO]- 517.22048 207.9
[M+Na-2H]- 479.18130 200.3
[M]+ 458.20608 198.5
[M]- 458.20718 198.5
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.