CID 5276830

L-tryptophan, n-[[2-(4-chlorophenyl)-3-(4-methylphenyl)-6-quinoxalinyl]carbonyl]-5-hydroxy-, methyl ester

Structural Information

Molecular Formula
C34H27ClN4O4
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)OC)N=C2C6=CC=C(C=C6)Cl
InChI
InChI=1S/C34H27ClN4O4/c1-19-3-5-20(6-4-19)32-31(21-7-10-24(35)11-8-21)37-28-13-9-22(15-29(28)38-32)33(41)39-30(34(42)43-2)16-23-18-36-27-14-12-25(40)17-26(23)27/h3-15,17-18,30,36,40H,16H2,1-2H3,(H,39,41)/t30-/m0/s1
InChIKey
DOPCHZYLJRDLDX-PMERELPUSA-N
Compound name
methyl (2S)-2-[[2-(4-chlorophenyl)-3-(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.17206 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.17934 239.4
[M+Na]+ 613.16128 245.8
[M-H]- 589.16478 248.0
[M+NH4]+ 608.20588 240.2
[M+K]+ 629.13522 237.5
[M+H-H2O]+ 573.16932 226.6
[M+HCOO]- 635.17026 247.6
[M+CH3COO]- 649.18591 244.1
[M+Na-2H]- 611.14673 237.8
[M]+ 590.17151 244.1
[M]- 590.17261 244.1
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.