CID 6479975

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

Structural Information

Molecular Formula
C32H32N4O5
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=CO6
InChI
InChI=1S/C32H32N4O5/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-3-4-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-5-19-41-27)36(26)24-6-1-2-7-24/h5,8-16,19-20,24H,1-4,6-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+
InChIKey
JPANBYDFXRWBLX-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.23724 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24452 222.6
[M+Na]+ 575.22646 223.5
[M-H]- 551.22996 237.4
[M+NH4]+ 570.27106 230.3
[M+K]+ 591.20040 220.6
[M+H-H2O]+ 535.23450 215.0
[M+HCOO]- 597.23544 239.1
[M+CH3COO]- 611.25109 228.9
[M+Na-2H]- 573.21191 215.2
[M]+ 552.23669 221.4
[M]- 552.23779 221.4
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.