PubChemLite - Wz4003 (C25H29ClN6O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC

InChI

InChI=1S/C25H29ClN6O3/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/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)

InChIKey

SDGJBAUIGHSMRI-UHFFFAOYSA-N

Compound name

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

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]+	497.20625	220.4
[M+Na]+	519.18819	225.2
[M-H]-	495.19169	226.9
[M+NH4]+	514.23279	221.3
[M+K]+	535.16213	218.1
[M+H-H2O]+	479.19623	205.9
[M+HCOO]-	541.19717	230.5
[M+CH3COO]-	555.21282	225.6
[M+Na-2H]-	517.17364	220.5
[M]+	496.19842	221.6
[M]-	496.19952	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20625

220.4

[M+Na]+

519.18819

225.2

[M-H]-

495.19169

226.9

[M+NH4]+

514.23279

221.3

[M+K]+

535.16213

218.1

[M+H-H2O]+

479.19623

205.9

[M+HCOO]-

541.19717

230.5

[M+CH3COO]-

555.21282

225.6

[M+Na-2H]-

517.17364

220.5

[M]+

496.19842

221.6

[M]-

496.19952

221.6

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

Wz4003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe