CID 6479992

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

Structural Information

Molecular Formula
C33H32N4O4
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)C6CCC6
InChI
InChI=1S/C33H32N4O4/c38-29(39)18-13-22-11-15-25(16-12-22)34-32(41)33(19-4-5-20-33)36-31(40)24-14-17-28-27(21-24)35-30(23-7-2-1-3-8-23)37(28)26-9-6-10-26/h1-3,7-8,11-18,21,26H,4-6,9-10,19-20H2,(H,34,41)(H,36,40)(H,38,39)/b18-13+
InChIKey
RWAZCQBOICJZKN-QGOAFFKASA-N
Compound name
(E)-3-[4-[[1-[(1-cyclobutyl-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

548.2424 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.24968 231.7
[M+Na]+ 571.23162 231.0
[M-H]- 547.23512 243.1
[M+NH4]+ 566.27622 230.6
[M+K]+ 587.20556 228.5
[M+H-H2O]+ 531.23966 214.5
[M+HCOO]- 593.24060 245.7
[M+CH3COO]- 607.25625 235.6
[M+Na-2H]- 569.21707 226.4
[M]+ 548.24185 236.6
[M]- 548.24295 236.6
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.