CID 6479981

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

Structural Information

Molecular Formula
C35H34N4O6
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=C7C(=CC=C6)OCO7
InChI
InChI=1S/C35H34N4O6/c40-30(41)17-12-22-10-14-24(15-11-22)36-34(43)35(18-3-4-19-35)38-33(42)23-13-16-28-27(20-23)37-32(39(28)25-6-1-2-7-25)26-8-5-9-29-31(26)45-21-44-29/h5,8-17,20,25H,1-4,6-7,18-19,21H2,(H,36,43)(H,38,42)(H,40,41)/b17-12+
InChIKey
CMKLUDYLIGRYDH-SFQUDFHCSA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-cyclopentylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.24786 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25514 229.9
[M+Na]+ 629.23708 230.5
[M-H]- 605.24058 245.6
[M+NH4]+ 624.28168 234.9
[M+K]+ 645.21102 228.8
[M+H-H2O]+ 589.24512 223.3
[M+HCOO]- 651.24606 242.6
[M+CH3COO]- 665.26171 235.3
[M+Na-2H]- 627.22253 222.2
[M]+ 606.24731 229.5
[M]- 606.24841 229.5
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.