PubChemLite - Schembl14565635 (C32H23F2N5O3)

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)N)N=C2C6=CC=C(C=C6)F)F

InChI

InChI=1S/C32H23F2N5O3/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)38-27-13-19(5-11-26(27)37-29)32(42)39-28(31(35)41)14-20-16-36-25-12-10-23(40)15-24(20)25/h1-13,15-16,28,36,40H,14H2,(H2,35,41)(H,39,42)/t28-/m0/s1

InChIKey

IOMQQVSSXBUDSM-NDEPHWFRSA-N

Compound name

N-[(2S)-1-amino-3-(5-hydroxy-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]+	564.18418	231.1
[M+Na]+	586.16612	237.3
[M-H]-	562.16962	237.2
[M+NH4]+	581.21072	231.5
[M+K]+	602.14006	228.2
[M+H-H2O]+	546.17416	216.9
[M+HCOO]-	608.17510	242.7
[M+CH3COO]-	622.19075	235.3
[M+Na-2H]-	584.15157	229.9
[M]+	563.17635	228.4
[M]-	563.17745	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.18418

231.1

[M+Na]+

586.16612

237.3

[M-H]-

562.16962

237.2

[M+NH4]+

581.21072

231.5

[M+K]+

602.14006

228.2

[M+H-H2O]+

546.17416

216.9

[M+HCOO]-

608.17510

242.7

[M+CH3COO]-

622.19075

235.3

[M+Na-2H]-

584.15157

229.9

[M]+

563.17635

228.4

[M]-

563.17745

228.4

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

Schembl14565635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe