CID 6476729

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-[(e)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]propanoic acid

Structural Information

Molecular Formula
C30H29N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)/C=C/C(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C30H29N3O6/c34-27(35)13-10-19-6-8-20(9-7-19)16-25(30(37)38)32-29(36)21-11-12-26-24(17-21)31-28(22-14-15-39-18-22)33(26)23-4-2-1-3-5-23/h6-15,17-18,23,25H,1-5,16H2,(H,32,36)(H,34,35)(H,37,38)/b13-10+/t25-/m0/s1
InChIKey
YVPPHSLTQOEFKD-DFPJYHPSSA-N
Compound name
(2S)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2056 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.21288 222.3
[M+Na]+ 550.19482 223.3
[M-H]- 526.19832 231.3
[M+NH4]+ 545.23942 224.9
[M+K]+ 566.16876 219.6
[M+H-H2O]+ 510.20286 212.4
[M+HCOO]- 572.20380 234.3
[M+CH3COO]- 586.21945 243.2
[M+Na-2H]- 548.18027 216.4
[M]+ 527.20505 221.2
[M]- 527.20615 221.2
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.