PubChemLite - Chembl443582 (C33H24F2N4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)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/C33H24F2N4O3/c1-42-33(41)29(17-22-18-36-26-5-3-2-4-25(22)26)39-32(40)21-10-15-27-28(16-21)38-31(20-8-13-24(35)14-9-20)30(37-27)19-6-11-23(34)12-7-19/h2-16,18,29,36H,17H2,1H3,(H,39,40)/t29-/m0/s1

InChIKey

PMPVGPJWZINYEA-LJAQVGFWSA-N

Compound name

methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(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]+	563.18892	234.7
[M+Na]+	585.17086	240.9
[M-H]-	561.17436	241.8
[M+NH4]+	580.21546	236.0
[M+K]+	601.14480	231.9
[M+H-H2O]+	545.17890	219.3
[M+HCOO]-	607.17984	246.8
[M+CH3COO]-	621.19549	239.3
[M+Na-2H]-	583.15631	233.3
[M]+	562.18109	234.4
[M]-	562.18219	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18892

234.7

[M+Na]+

585.17086

240.9

[M-H]-

561.17436

241.8

[M+NH4]+

580.21546

236.0

[M+K]+

601.14480

231.9

[M+H-H2O]+

545.17890

219.3

[M+HCOO]-

607.17984

246.8

[M+CH3COO]-

621.19549

239.3

[M+Na-2H]-

583.15631

233.3

[M]+

562.18109

234.4

[M]-

562.18219

234.4

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

Chembl443582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe