CID 6479945

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

Structural Information

Molecular Formula
C33H30N4O5S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(C4=CC=CS4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H30N4O5S/c38-29(39)15-10-21-8-12-24(13-9-21)34-33(41)30(28-7-4-18-43-28)36-32(40)22-11-14-27-26(19-22)35-31(23-16-17-42-20-23)37(27)25-5-2-1-3-6-25/h4,7-20,25,30H,1-3,5-6H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+
InChIKey
IXKNNMBHGPRPMY-XNTDXEJSSA-N
Compound name
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.19366 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.20094 234.7
[M+Na]+ 617.18288 236.8
[M-H]- 593.18638 249.3
[M+NH4]+ 612.22748 237.9
[M+K]+ 633.15682 233.4
[M+H-H2O]+ 577.19092 227.1
[M+HCOO]- 639.19186 247.6
[M+CH3COO]- 653.20751 240.3
[M+Na-2H]- 615.16833 228.5
[M]+ 594.19311 237.3
[M]- 594.19421 237.3
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.