CID 6479940

(2e)-3-(4-{[3-cyclohexyl-2-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)propanoyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C36H40N4O5
SMILES
C1CCC(CC1)CC(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C36H40N4O5/c41-33(42)18-13-24-11-15-28(16-12-24)37-36(44)31(21-25-7-3-1-4-8-25)39-35(43)26-14-17-32-30(22-26)38-34(27-19-20-45-23-27)40(32)29-9-5-2-6-10-29/h11-20,22-23,25,29,31H,1-10,21H2,(H,37,44)(H,39,43)(H,41,42)/b18-13+
InChIKey
GBDKBYYPFHZKNJ-QGOAFFKASA-N
Compound name
(E)-3-[4-[[3-cyclohexyl-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.29987 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30715 238.8
[M+Na]+ 631.28909 234.9
[M-H]- 607.29259 249.9
[M+NH4]+ 626.33369 237.6
[M+K]+ 647.26303 230.8
[M+H-H2O]+ 591.29713 227.1
[M+HCOO]- 653.29807 247.8
[M+CH3COO]- 667.31372 240.9
[M+Na-2H]- 629.27454 230.7
[M]+ 608.29932 232.5
[M]- 608.30042 232.5
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.