CID 6479984

(2e)-3-{4-[({1-[({1-[(1r,4s)-bicyclo[2.2.1]hept-2-yl]-2-phenyl-1h-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid

Structural Information

Molecular Formula
C36H36N4O4
SMILES
C1CCC(C1)(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC=CC=C5)C6C[C@H]7CC[C@@H]6C7
InChI
InChI=1S/C36H36N4O4/c41-32(42)17-11-23-9-14-28(15-10-23)37-35(44)36(18-4-5-19-36)39-34(43)27-13-16-30-29(22-27)38-33(25-6-2-1-3-7-25)40(30)31-21-24-8-12-26(31)20-24/h1-3,6-7,9-11,13-17,22,24,26,31H,4-5,8,12,18-21H2,(H,37,44)(H,39,43)(H,41,42)/b17-11+/t24-,26+,31?/m0/s1
InChIKey
RQMFQLHRMHCXAJ-KHQNMMOYSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-phenylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2737 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28098 230.1
[M+Na]+ 611.26292 230.5
[M-H]- 587.26642 243.3
[M+NH4]+ 606.30752 239.2
[M+K]+ 627.23686 225.2
[M+H-H2O]+ 571.27096 222.0
[M+HCOO]- 633.27190 244.0
[M+CH3COO]- 647.28755 235.1
[M+Na-2H]- 609.24837 222.0
[M]+ 588.27315 228.0
[M]- 588.27425 228.0
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.