PubChemLite - Lapatinib (C29H26ClFN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

InChI

InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

InChIKey

BCFGMOOMADDAQU-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

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]+	581.14198	238.7
[M+Na]+	603.12392	254.4
[M+NH4]+	598.16852	243.8
[M+K]+	619.09786	244.9
[M-H]-	579.12742	246.4
[M+Na-2H]-	601.10937	247.8
[M]+	580.13415	244.0
[M]-	580.13525	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.14198

238.7

[M+Na]+

603.12392

254.4

[M+NH4]+

598.16852

243.8

[M+K]+

619.09786

244.9

[M-H]-

579.12742

246.4

[M+Na-2H]-

601.10937

247.8

[M]+

580.13415

244.0

[M]-

580.13525

244.0

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

Lapatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe