PubChemLite - Chembl248146 (C33H24F2N4O4)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)C5=CC=C(C=C5)F)C6=CC=C(C=C6)F

InChI

InChI=1S/C33H24F2N4O4/c1-43-33(42)29(15-21-17-36-26-13-11-24(40)16-25(21)26)39-32(41)20-6-12-27-28(14-20)38-31(19-4-9-23(35)10-5-19)30(37-27)18-2-7-22(34)8-3-18/h2-14,16-17,29,36,40H,15H2,1H3,(H,39,41)/t29-/m0/s1

InChIKey

GUQDFFKGXQWZRB-LJAQVGFWSA-N

Compound name

methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	579.18388	236.9
[M+Na]+	601.16582	243.1
[M-H]-	577.16932	243.2
[M+NH4]+	596.21042	237.1
[M+K]+	617.13976	234.7
[M+H-H2O]+	561.17386	222.1
[M+HCOO]-	623.17480	247.7
[M+CH3COO]-	637.19045	241.0
[M+Na-2H]-	599.15127	234.9
[M]+	578.17605	236.8
[M]-	578.17715	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.18388

236.9

[M+Na]+

601.16582

243.1

[M-H]-

577.16932

243.2

[M+NH4]+

596.21042

237.1

[M+K]+

617.13976

234.7

[M+H-H2O]+

561.17386

222.1

[M+HCOO]-

623.17480

247.7

[M+CH3COO]-

637.19045

241.0

[M+Na-2H]-

599.15127

234.9

[M]+

578.17605

236.8

[M]-

578.17715

236.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl248146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe