CID 5275994

1h-benzimidazole-5-carboxylic acid, 2-[2-[[[(1s)-2-amino-1-(1h-imidazol-4-ylmethyl)-2-oxoethyl]amino]carbonyl]-7-quinolinyl]-1-cyclohexyl-

Structural Information

Molecular Formula
C30H29N7O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)C=CC(=N5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N
InChI
InChI=1S/C30H29N7O4/c31-27(38)25(14-20-15-32-16-33-20)36-29(39)22-10-8-17-6-7-18(12-23(17)34-22)28-35-24-13-19(30(40)41)9-11-26(24)37(28)21-4-2-1-3-5-21/h6-13,15-16,21,25H,1-5,14H2,(H2,31,38)(H,32,33)(H,36,39)(H,40,41)/t25-/m0/s1
InChIKey
GHVWTABLMWXVDN-VWLOTQADSA-N
Compound name
2-[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]quinolin-7-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.2281 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.23538 219.3
[M+Na]+ 574.21732 221.7
[M-H]- 550.22082 225.8
[M+NH4]+ 569.26192 219.0
[M+K]+ 590.19126 215.4
[M+H-H2O]+ 534.22536 207.7
[M+HCOO]- 596.22630 229.2
[M+CH3COO]- 610.24195 223.1
[M+Na-2H]- 572.20277 217.1
[M]+ 551.22755 216.6
[M]- 551.22865 216.6
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.