PubChemLite - Chembl239588 (C32H22F2N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(C=C6)F)F

InChI

InChI=1S/C32H22F2N4O4/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)37-27-13-19(5-11-26(27)36-29)31(40)38-28(32(41)42)14-20-16-35-25-12-10-23(39)15-24(20)25/h1-13,15-16,28,35,39H,14H2,(H,38,40)(H,41,42)/t28-/m0/s1

InChIKey

NUMCNEHKYPZAJI-NDEPHWFRSA-N

Compound name

(2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-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]+	565.16818	231.0
[M+Na]+	587.15012	237.2
[M-H]-	563.15362	236.3
[M+NH4]+	582.19472	231.1
[M+K]+	603.12406	228.4
[M+H-H2O]+	547.15816	216.9
[M+HCOO]-	609.15910	240.8
[M+CH3COO]-	623.17475	235.1
[M+Na-2H]-	585.13557	229.4
[M]+	564.16035	229.2
[M]-	564.16145	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.16818

231.0

[M+Na]+

587.15012

237.2

[M-H]-

563.15362

236.3

[M+NH4]+

582.19472

231.1

[M+K]+

603.12406

228.4

[M+H-H2O]+

547.15816

216.9

[M+HCOO]-

609.15910

240.8

[M+CH3COO]-

623.17475

235.1

[M+Na-2H]-

585.13557

229.4

[M]+

564.16035

229.2

[M]-

564.16145

229.2

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

Chembl239588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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