PubChemLite - Lapatinib metabolite m6 (C29H24ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCN(/C=C/1\C=C/C(=C\2/C=CC3=NC=NC(=NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)C3=C2)/O1)O

InChI

InChI=1S/C29H24ClFN4O5S/c1-41(37,38)12-11-35(36)16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(33-18-32-26)34-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-16,18,36H,11-12,17H2,1H3/b23-16+,27-20+,34-29?

InChIKey

PBJRBJIUNALOPK-VOEWZCDUSA-N

Compound name

N-[(E)-[(5E)-5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]iminoquinazolin-6-ylidene]furan-2-ylidene]methyl]-N-(2-methylsulfonylethyl)hydroxylamine

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]+	595.12128	237.9
[M+Na]+	617.10322	252.4
[M+NH4]+	612.14782	241.8
[M+K]+	633.07716	244.1
[M-H]-	593.10672	244.5
[M+Na-2H]-	615.08867	246.1
[M]+	594.11345	242.5
[M]-	594.11455	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.12128

237.9

[M+Na]+

617.10322

252.4

[M+NH4]+

612.14782

241.8

[M+K]+

633.07716

244.1

[M-H]-

593.10672

244.5

[M+Na-2H]-

615.08867

246.1

[M]+

594.11345

242.5

[M]-

594.11455

242.5

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

Lapatinib metabolite m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe