CID 491176

(2s)-3-[5-(carboxymethyloxy)-1h-indol-3-yl]-2-[[1-cyclohexyl-2-(4-fluorophenyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C33H31FN4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=C(C=C6)F
InChI
InChI=1S/C33H31FN4O6/c34-22-9-6-19(7-10-22)31-36-27-14-20(8-13-29(27)38(31)23-4-2-1-3-5-23)32(41)37-28(33(42)43)15-21-17-35-26-12-11-24(16-25(21)26)44-18-30(39)40/h6-14,16-17,23,28,35H,1-5,15,18H2,(H,37,41)(H,39,40)(H,42,43)/t28-/m0/s1
InChIKey
VTPSOGKEVDTADE-NDEPHWFRSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-fluorophenyl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2228 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23008 232.4
[M+Na]+ 621.21202 234.0
[M-H]- 597.21552 238.6
[M+NH4]+ 616.25662 232.4
[M+K]+ 637.18596 228.6
[M+H-H2O]+ 581.22006 220.9
[M+HCOO]- 643.22100 240.8
[M+CH3COO]- 657.23665 235.6
[M+Na-2H]- 619.19747 226.9
[M]+ 598.22225 231.3
[M]- 598.22335 231.3
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.