CID 6320625

1h-benzimidazole-5-carboxylic acid, 2-[2-[[[(1s)-2-amino-1-methyl-2-oxoethyl]amino]carbonyl]-6-quinolinyl]-1-cyclohexyl-

Structural Information

Molecular Formula
C27H27N5O4
SMILES
C[C@@H](C(=O)N)NC(=O)C1=NC2=C(C=C1)C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O
InChI
InChI=1S/C27H27N5O4/c1-15(24(28)33)29-26(34)21-11-7-16-13-17(8-10-20(16)30-21)25-31-22-14-18(27(35)36)9-12-23(22)32(25)19-5-3-2-4-6-19/h7-15,19H,2-6H2,1H3,(H2,28,33)(H,29,34)(H,35,36)/t15-/m0/s1
InChIKey
OGEQXQUKLGUYIQ-HNNXBMFYSA-N
Compound name
2-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.2063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21358 212.4
[M+Na]+ 508.19552 215.4
[M-H]- 484.19902 218.0
[M+NH4]+ 503.24012 216.6
[M+K]+ 524.16946 210.1
[M+H-H2O]+ 468.20356 201.2
[M+HCOO]- 530.20450 223.8
[M+CH3COO]- 544.22015 217.6
[M+Na-2H]- 506.18097 210.6
[M]+ 485.20575 209.3
[M]- 485.20685 209.3
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.