CID 490992

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

Structural Information

Molecular Formula
C25H23F3N4O4
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=C2C(F)(F)F
InChI
InChI=1S/C25H23F3N4O4/c26-25(27,28)24-30-19-10-13(6-9-20(19)32(24)14-4-2-1-3-5-14)22(34)31-21(23(35)36)17-12-29-18-8-7-15(33)11-16(17)18/h6-12,14,21,29,33H,1-5H2,(H,31,34)(H,35,36)/t21-/m0/s1
InChIKey
GVJJDPZSPNJPKM-NRFANRHFSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(trifluoromethyl)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

500.16714 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.17442 210.7
[M+Na]+ 523.15636 216.0
[M-H]- 499.15986 212.1
[M+NH4]+ 518.20096 216.1
[M+K]+ 539.13030 209.4
[M+H-H2O]+ 483.16440 199.9
[M+HCOO]- 545.16534 218.0
[M+CH3COO]- 559.18099 215.7
[M+Na-2H]- 521.14181 207.9
[M]+ 500.16659 205.6
[M]- 500.16769 205.6
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.