CID 6479950

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

Structural Information

Molecular Formula
C36H34N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C36H34N4O5/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/h1,3-4,7-8,11-20,22-23,29,31H,2,5-6,9-10,21H2,(H,37,44)(H,39,43)(H,41,42)/b18-13+
InChIKey
LAWYHAUQSLWILB-QGOAFFKASA-N
Compound name
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.2529 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.26018 238.1
[M+Na]+ 625.24212 237.0
[M-H]- 601.24562 250.6
[M+NH4]+ 620.28672 237.3
[M+K]+ 641.21606 232.6
[M+H-H2O]+ 585.25016 226.2
[M+HCOO]- 647.25110 251.2
[M+CH3COO]- 661.26675 241.6
[M+Na-2H]- 623.22757 232.6
[M]+ 602.25235 235.8
[M]- 602.25345 235.8
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.