PubChemLite - Wz4002 (C25H27ClN6O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC

InChI

InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)

InChIKey

ITTRLTNMFYIYPA-UHFFFAOYSA-N

Compound name

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

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]+	495.19060	219.9
[M+Na]+	517.17254	225.0
[M-H]-	493.17604	226.4
[M+NH4]+	512.21714	220.8
[M+K]+	533.14648	217.3
[M+H-H2O]+	477.18058	205.5
[M+HCOO]-	539.18152	230.3
[M+CH3COO]-	553.19717	225.2
[M+Na-2H]-	515.15799	220.0
[M]+	494.18277	220.4
[M]-	494.18387	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19060

219.9

[M+Na]+

517.17254

225.0

[M-H]-

493.17604

226.4

[M+NH4]+

512.21714

220.8

[M+K]+

533.14648

217.3

[M+H-H2O]+

477.18058

205.5

[M+HCOO]-

539.18152

230.3

[M+CH3COO]-

553.19717

225.2

[M+Na-2H]-

515.15799

220.0

[M]+

494.18277

220.4

[M]-

494.18387

220.4

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

Wz4002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe