PubChemLite - Czc-25146 (C22H25FN6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)F

InChI

InChI=1S/C22H25FN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)

InChIKey

XXHHOTZUJIXPJX-UHFFFAOYSA-N

Compound name

N-[2-[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

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]+	489.17148	212.4
[M+Na]+	511.15342	217.4
[M-H]-	487.15692	219.9
[M+NH4]+	506.19802	213.0
[M+K]+	527.12736	211.8
[M+H-H2O]+	471.16146	199.0
[M+HCOO]-	533.16240	224.0
[M+CH3COO]-	547.17805	242.6
[M+Na-2H]-	509.13887	216.6
[M]+	488.16365	211.4
[M]-	488.16475	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17148

212.4

[M+Na]+

511.15342

217.4

[M-H]-

487.15692

219.9

[M+NH4]+

506.19802

213.0

[M+K]+

527.12736

211.8

[M+H-H2O]+

471.16146

199.0

[M+HCOO]-

533.16240

224.0

[M+CH3COO]-

547.17805

242.6

[M+Na-2H]-

509.13887

216.6

[M]+

488.16365

211.4

[M]-

488.16475

211.4

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

Czc-25146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe