PubChemLite - Pilaralisib (C25H25ClN6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=C(C=CC(=C4)OC)Cl)N

InChI

InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)

InChIKey

QINPEPAQOBZPOF-UHFFFAOYSA-N

Compound name

2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide

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]+	541.14192	223.2
[M+Na]+	563.12386	228.9
[M-H]-	539.12736	230.6
[M+NH4]+	558.16846	226.1
[M+K]+	579.09780	222.8
[M+H-H2O]+	523.13190	213.1
[M+HCOO]-	585.13284	233.0
[M+CH3COO]-	599.14849	254.4
[M+Na-2H]-	561.10931	230.2
[M]+	540.13409	227.8
[M]-	540.13519	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.14192

223.2

[M+Na]+

563.12386

228.9

[M-H]-

539.12736

230.6

[M+NH4]+

558.16846

226.1

[M+K]+

579.09780

222.8

[M+H-H2O]+

523.13190

213.1

[M+HCOO]-

585.13284

233.0

[M+CH3COO]-

599.14849

254.4

[M+Na-2H]-

561.10931

230.2

[M]+

540.13409

227.8

[M]-

540.13519

227.8

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

Pilaralisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe