CID 5276174

Isoleucine, n-[[1-cyclohexyl-2-(2-phenyl-6-quinoxalinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C34H35N5O3
SMILES
CC[C@H](C)C(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=NC=C(N=C4C=C3)C5=CC=CC=C5)C6CCCCC6
InChI
InChI=1S/C34H35N5O3/c1-3-21(2)31(34(41)42)38-33(40)24-15-17-30-28(19-24)37-32(39(30)25-12-8-5-9-13-25)23-14-16-26-27(18-23)35-20-29(36-26)22-10-6-4-7-11-22/h4,6-7,10-11,14-21,25,31H,3,5,8-9,12-13H2,1-2H3,(H,38,40)(H,41,42)/t21-,31?/m0/s1
InChIKey
MFFOWMKDRWONPB-FEAGIOCNSA-N
Compound name
(3S)-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

561.274 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.28128 233.5
[M+Na]+ 584.26322 234.8
[M-H]- 560.26672 240.2
[M+NH4]+ 579.30782 232.8
[M+K]+ 600.23716 227.4
[M+H-H2O]+ 544.27126 219.3
[M+HCOO]- 606.27220 241.0
[M+CH3COO]- 620.28785 236.3
[M+Na-2H]- 582.24867 230.2
[M]+ 561.27345 230.7
[M]- 561.27455 230.7
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

patents stripe