PubChemLite - Pyrotinib (C32H31ClN6O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/[C@H]5CCCN5C

InChI

InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1

InChIKey

SADXACCFNXBCFY-IYNHSRRRSA-N

Compound name

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]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]+	583.22188	242.3
[M+Na]+	605.20382	249.2
[M-H]-	581.20732	247.1
[M+NH4]+	600.24842	242.7
[M+K]+	621.17776	237.6
[M+H-H2O]+	565.21186	222.1
[M+HCOO]-	627.21280	249.9
[M+CH3COO]-	641.22845	244.7
[M+Na-2H]-	603.18927	238.2
[M]+	582.21405	239.3
[M]-	582.21515	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.22188

242.3

[M+Na]+

605.20382

249.2

[M-H]-

581.20732

247.1

[M+NH4]+

600.24842

242.7

[M+K]+

621.17776

237.6

[M+H-H2O]+

565.21186

222.1

[M+HCOO]-

627.21280

249.9

[M+CH3COO]-

641.22845

244.7

[M+Na-2H]-

603.18927

238.2

[M]+

582.21405

239.3

[M]-

582.21515

239.3

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

Pyrotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe