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	242.1
[M+Na]+	617.10322	251.0
[M-H]-	593.10672	254.4
[M+NH4]+	612.14782	244.7
[M+K]+	633.07716	244.3
[M+H-H2O]+	577.11126	230.2
[M+HCOO]-	639.11220	252.9
[M+CH3COO]-	653.12785	248.9
[M+Na-2H]-	615.08867	243.1
[M]+	594.11345	250.7
[M]-	594.11455	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.12128

242.1

[M+Na]+

617.10322

251.0

[M-H]-

593.10672

254.4

[M+NH4]+

612.14782

244.7

[M+K]+

633.07716

244.3

[M+H-H2O]+

577.11126

230.2

[M+HCOO]-

639.11220

252.9

[M+CH3COO]-

653.12785

248.9

[M+Na-2H]-

615.08867

243.1

[M]+

594.11345

250.7

[M]-

594.11455

250.7

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