PubChemLite - Omipalisib (C25H17F2N5O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F

InChI

InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

InChIKey

CGBJSGAELGCMKE-UHFFFAOYSA-N

Compound name

2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

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]+	506.10930	220.7
[M+Na]+	528.09124	231.0
[M-H]-	504.09474	226.9
[M+NH4]+	523.13584	222.1
[M+K]+	544.06518	221.3
[M+H-H2O]+	488.09928	205.6
[M+HCOO]-	550.10022	230.8
[M+CH3COO]-	564.11587	226.9
[M+Na-2H]-	526.07669	225.2
[M]+	505.10147	222.3
[M]-	505.10257	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10930

220.7

[M+Na]+

528.09124

231.0

[M-H]-

504.09474

226.9

[M+NH4]+

523.13584

222.1

[M+K]+

544.06518

221.3

[M+H-H2O]+

488.09928

205.6

[M+HCOO]-

550.10022

230.8

[M+CH3COO]-

564.11587

226.9

[M+Na-2H]-

526.07669

225.2

[M]+

505.10147

222.3

[M]-

505.10257

222.3

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

Omipalisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe