PubChemLite - Schembl14565640 (C32H23F2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)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/C32H23F2N5O2/c33-22-10-5-18(6-11-22)29-30(19-7-12-23(34)13-8-19)38-27-15-20(9-14-26(27)37-29)32(41)39-28(31(35)40)16-21-17-36-25-4-2-1-3-24(21)25/h1-15,17,28,36H,16H2,(H2,35,40)(H,39,41)/t28-/m0/s1

InChIKey

OPBPOJWPLAUGLX-NDEPHWFRSA-N

Compound name

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide

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]+	548.18928	228.6
[M+Na]+	570.17122	234.8
[M-H]-	546.17472	235.5
[M+NH4]+	565.21582	230.2
[M+K]+	586.14516	225.0
[M+H-H2O]+	530.17926	213.8
[M+HCOO]-	592.18020	241.5
[M+CH3COO]-	606.19585	233.3
[M+Na-2H]-	568.15667	228.0
[M]+	547.18145	225.7
[M]-	547.18255	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.18928

228.6

[M+Na]+

570.17122

234.8

[M-H]-

546.17472

235.5

[M+NH4]+

565.21582

230.2

[M+K]+

586.14516

225.0

[M+H-H2O]+

530.17926

213.8

[M+HCOO]-

592.18020

241.5

[M+CH3COO]-

606.19585

233.3

[M+Na-2H]-

568.15667

228.0

[M]+

547.18145

225.7

[M]-

547.18255

225.7

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

Schembl14565640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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