CID 6479997

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

Structural Information

Molecular Formula
C34H32N4O6
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=C6C(=CC=C5)OCO6)C7CCC7
InChI
InChI=1S/C34H32N4O6/c39-29(40)16-11-21-9-13-23(14-10-21)35-33(42)34(17-1-2-18-34)37-32(41)22-12-15-27-26(19-22)36-31(38(27)24-5-3-6-24)25-7-4-8-28-30(25)44-20-43-28/h4,7-16,19,24H,1-3,5-6,17-18,20H2,(H,35,42)(H,37,41)(H,39,40)/b16-11+
InChIKey
NKXHMNLGHGUNOZ-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-cyclobutylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2322 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.23948 230.3
[M+Na]+ 615.22142 229.4
[M-H]- 591.22492 244.5
[M+NH4]+ 610.26602 227.8
[M+K]+ 631.19536 230.9
[M+H-H2O]+ 575.22946 216.5
[M+HCOO]- 637.23040 241.6
[M+CH3COO]- 651.24605 234.7
[M+Na-2H]- 613.20687 224.2
[M]+ 592.23165 238.3
[M]- 592.23275 238.3
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.