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]+ 549.249676 231.7
[M+Na]+ 571.231618 231.0
[M-H]- 547.235124 243.1
[M+NH4]+ 566.276223 230.6
[M+K]+ 587.205558 228.5
[M+H-H2O]+ 531.239660 214.5
[M+HCOO]- 593.240601 245.7
[M+CH3COO]- 607.256251 235.6
[M+Na-2H]- 569.217066 226.4
[M]+ 548.24185142 236.6
[M]- 548.24294858 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.