CID 6479976

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

Structural Information

Molecular Formula
C34H34N4O4
SMILES
C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CC=C6
InChI
InChI=1S/C34H34N4O4/c39-30(40)19-14-23-12-16-26(17-13-23)35-33(42)34(20-6-7-21-34)37-32(41)25-15-18-29-28(22-25)36-31(24-8-2-1-3-9-24)38(29)27-10-4-5-11-27/h1-3,8-9,12-19,22,27H,4-7,10-11,20-21H2,(H,35,42)(H,37,41)(H,39,40)/b19-14+
InChIKey
DSIQASLWHFGQRP-XMHGGMMESA-N
Compound name
(E)-3-[4-[[1-[(1-cyclopentyl-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

562.258 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.265276 228.7
[M+Na]+ 585.247218 229.1
[M-H]- 561.250724 241.6
[M+NH4]+ 580.291823 235.2
[M+K]+ 601.221158 223.3
[M+H-H2O]+ 545.255260 218.3
[M+HCOO]- 607.256201 244.2
[M+CH3COO]- 621.271851 233.7
[M+Na-2H]- 583.232666 222.2
[M]+ 562.25745142 224.8
[M]- 562.25854858 224.8
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.