CID 491009

(2s)-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C31H27F3N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C31H27F3N4O4/c32-31(33,34)19-9-6-17(7-10-19)28-36-25-14-18(8-13-26(25)38(28)20-4-2-1-3-5-20)29(40)37-27(30(41)42)23-16-35-24-12-11-21(39)15-22(23)24/h6-16,20,27,35,39H,1-5H2,(H,37,40)(H,41,42)/t27-/m0/s1
InChIKey
DYLKPESTNSCSLK-MHZLTWQESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.1984 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.20568 228.5
[M+Na]+ 599.18762 232.7
[M-H]- 575.19112 232.8
[M+NH4]+ 594.23222 230.2
[M+K]+ 615.16156 225.2
[M+H-H2O]+ 559.19566 216.2
[M+HCOO]- 621.19660 234.6
[M+CH3COO]- 635.21225 232.0
[M+Na-2H]- 597.17307 224.3
[M]+ 576.19785 223.3
[M]- 576.19895 223.3
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.