PubChemLite - Gilmelisib (C24H23ClFN5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CN=C2C=CC(=CN2C1=O)C3=CC(=C(N=C3)OC)NS(=O)(=O)C4=C(C=C(C=C4)F)Cl

InChI

InChI=1S/C24H23ClFN5O5S/c1-30(2)8-9-36-20-13-27-22-7-4-15(14-31(22)24(20)32)16-10-19(23(35-3)28-12-16)29-37(33,34)21-6-5-17(26)11-18(21)25/h4-7,10-14,29H,8-9H2,1-3H3

InChIKey

BXKBZQAZYOZHJY-UHFFFAOYSA-N

Compound name

2-chloro-N-[5-[3-[2-(dimethylamino)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxypyridin-3-yl]-4-fluorobenzenesulfonamide

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]+	548.11653	225.7
[M+Na]+	570.09847	235.0
[M-H]-	546.10197	233.0
[M+NH4]+	565.14307	228.7
[M+K]+	586.07241	228.9
[M+H-H2O]+	530.10651	213.2
[M+HCOO]-	592.10745	234.9
[M+CH3COO]-	606.12310	253.5
[M+Na-2H]-	568.08392	229.1
[M]+	547.10870	235.8
[M]-	547.10980	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.11653

225.7

[M+Na]+

570.09847

235.0

[M-H]-

546.10197

233.0

[M+NH4]+

565.14307

228.7

[M+K]+

586.07241

228.9

[M+H-H2O]+

530.10651

213.2

[M+HCOO]-

592.10745

234.9

[M+CH3COO]-

606.12310

253.5

[M+Na-2H]-

568.08392

229.1

[M]+

547.10870

235.8

[M]-

547.10980

235.8

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

Gilmelisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe