CID 5276829

(2s)-2-[[2-(4-chlorophenyl)-3-(p-tolyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C33H25ClN4O4
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(C=C6)Cl
InChI
InChI=1S/C33H25ClN4O4/c1-18-2-4-19(5-3-18)31-30(20-6-9-23(34)10-7-20)36-27-12-8-21(14-28(27)37-31)32(40)38-29(33(41)42)15-22-17-35-26-13-11-24(39)16-25(22)26/h2-14,16-17,29,35,39H,15H2,1H3,(H,38,40)(H,41,42)/t29-/m0/s1
InChIKey
XIGLJBQFDUBKCH-LJAQVGFWSA-N
Compound name
(2S)-2-[[2-(4-chlorophenyl)-3-(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.15643 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.16371 233.5
[M+Na]+ 599.14565 239.8
[M-H]- 575.14915 241.1
[M+NH4]+ 594.19025 234.2
[M+K]+ 615.11959 231.3
[M+H-H2O]+ 559.15369 221.5
[M+HCOO]- 621.15463 240.7
[M+CH3COO]- 635.17028 238.1
[M+Na-2H]- 597.13110 232.3
[M]+ 576.15588 236.5
[M]- 576.15698 236.5
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.