CID 3012620

(2s)-3-[5-(carboxymethyloxy)benzofuran-3-yl]-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C34H30F3N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=COC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C34H30F3N3O7/c35-34(36,37)22-9-6-19(7-10-22)31-38-26-14-20(8-12-28(26)40(31)23-4-2-1-3-5-23)32(43)39-27(33(44)45)15-21-17-47-29-13-11-24(16-25(21)29)46-18-30(41)42/h6-14,16-17,23,27H,1-5,15,18H2,(H,39,43)(H,41,42)(H,44,45)/t27-/m0/s1
InChIKey
UXNSWXZPCMCOHB-MHZLTWQESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1-benzofuran-3-yl]-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2036 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.21088 244.0
[M+Na]+ 672.19282 246.2
[M-H]- 648.19632 250.8
[M+NH4]+ 667.23742 242.7
[M+K]+ 688.16676 243.2
[M+H-H2O]+ 632.20086 232.0
[M+HCOO]- 694.20180 250.4
[M+CH3COO]- 708.21745 265.3
[M+Na-2H]- 670.17827 238.9
[M]+ 649.20305 244.0
[M]- 649.20415 244.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.