PubChemLite - Chembl394730 (C32H22F2N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)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/C32H22F2N4O3/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)37-27-15-20(9-14-26(27)36-29)31(39)38-28(32(40)41)16-21-17-35-25-4-2-1-3-24(21)25/h1-15,17,28,35H,16H2,(H,38,39)(H,40,41)/t28-/m0/s1

InChIKey

RDJIRKHOSXHZQQ-NDEPHWFRSA-N

Compound name

(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

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]+	549.17328	228.7
[M+Na]+	571.15522	234.9
[M-H]-	547.15872	234.8
[M+NH4]+	566.19982	229.9
[M+K]+	587.12916	225.4
[M+H-H2O]+	531.16326	214.0
[M+HCOO]-	593.16420	239.8
[M+CH3COO]-	607.17985	233.2
[M+Na-2H]-	569.14067	227.7
[M]+	548.16545	226.7
[M]-	548.16655	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.17328

228.7

[M+Na]+

571.15522

234.9

[M-H]-

547.15872

234.8

[M+NH4]+

566.19982

229.9

[M+K]+

587.12916

225.4

[M+H-H2O]+

531.16326

214.0

[M+HCOO]-

593.16420

239.8

[M+CH3COO]-

607.17985

233.2

[M+Na-2H]-

569.14067

227.7

[M]+

548.16545

226.7

[M]-

548.16655

226.7

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

Chembl394730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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