CID 6476725

(2s,4r)-1-[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-4-[4-[(e)-3-hydroxy-3-oxo-prop-1-enyl]phenoxy]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C32H31N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4C[C@@H](C[C@H]4C(=O)O)OC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H31N3O7/c36-29(37)13-8-20-6-10-24(11-7-20)42-25-17-28(32(39)40)34(18-25)31(38)21-9-12-27-26(16-21)33-30(22-14-15-41-19-22)35(27)23-4-2-1-3-5-23/h6-16,19,23,25,28H,1-5,17-18H2,(H,36,37)(H,39,40)/b13-8+/t25-,28+/m1/s1
InChIKey
WCHRFVKUYMAQJJ-BXAXLWATSA-N
Compound name
(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

569.2162 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.22348 227.9
[M+Na]+ 592.20542 229.2
[M-H]- 568.20892 239.5
[M+NH4]+ 587.25002 229.5
[M+K]+ 608.17936 226.1
[M+H-H2O]+ 552.21346 218.7
[M+HCOO]- 614.21440 237.1
[M+CH3COO]- 628.23005 232.7
[M+Na-2H]- 590.19087 217.2
[M]+ 569.21565 227.0
[M]- 569.21675 227.0
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

patents stripe