CID 491245

(2s)-3-[4-(2-carboxyethyl)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C30H31N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)CCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C30H31N3O6/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/h6-9,11-12,14-15,17-18,23,25H,1-5,10,13,16H2,(H,32,36)(H,34,35)(H,37,38)/t25-/m0/s1
InChIKey
JBZWPISUNXQLLP-VWLOTQADSA-N
Compound name
(2S)-3-[4-(2-carboxyethyl)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

529.2213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.22858 222.4
[M+Na]+ 552.21052 222.9
[M-H]- 528.21402 231.3
[M+NH4]+ 547.25512 224.9
[M+K]+ 568.18446 219.8
[M+H-H2O]+ 512.21856 212.4
[M+HCOO]- 574.21950 234.1
[M+CH3COO]- 588.23515 244.3
[M+Na-2H]- 550.19597 216.5
[M]+ 529.22075 222.0
[M]- 529.22185 222.0
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

No patent data available for this compound.