CID 6479937

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

Structural Information

Molecular Formula
C30H29ClN4O5
SMILES
CC(C(=O)NC1=CC(=C(C=C1)Cl)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C30H29ClN4O5/c1-18(29(38)33-22-9-10-24(31)19(15-22)8-12-27(36)37)32-30(39)20-7-11-26-25(16-20)34-28(21-13-14-40-17-21)35(26)23-5-3-2-4-6-23/h7-18,23H,2-6H2,1H3,(H,32,39)(H,33,38)(H,36,37)/b12-8+
InChIKey
WKUHMGBIVWJJDM-XYOKQWHBSA-N
Compound name
(E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1826 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.18988 232.3
[M+Na]+ 583.17182 234.9
[M-H]- 559.17532 242.8
[M+NH4]+ 578.21642 235.5
[M+K]+ 599.14576 230.0
[M+H-H2O]+ 543.17986 222.5
[M+HCOO]- 605.18080 242.2
[M+CH3COO]- 619.19645 237.5
[M+Na-2H]- 581.15727 226.2
[M]+ 560.18205 234.1
[M]- 560.18315 234.1
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.