CID 208908

Lapatinib

Structural Information

Molecular Formula
C29H26ClFN4O4S
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

compound 2d structure
9
Annotation Hits

2772
References

90743
Patents

580.1347 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.14198 237.8
[M+Na]+ 603.12392 247.0
[M-H]- 579.12742 248.9
[M+NH4]+ 598.16852 240.6
[M+K]+ 619.09786 239.6
[M+H-H2O]+ 563.13196 225.8
[M+HCOO]- 625.13290 248.8
[M+CH3COO]- 639.14855 244.7
[M+Na-2H]- 601.10937 240.0
[M]+ 580.13415 247.3
[M]- 580.13525 247.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.