E-oxime lapatinib (C26H18ClFN4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)/C=N/O)Cl

InChI

InChI=1S/C26H18ClFN4O3/c27-22-12-19(5-8-25(22)34-14-16-2-1-3-18(28)10-16)32-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(35-24)13-31-33/h1-13,15,33H,14H2,(H,29,30,32)/b31-13+

InChIKey

VJGGZMVCLQLQFS-IURWMYGYSA-N

Compound name

(NE)-N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylidene]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]+	489.112406	216.3
[M+Na]+	511.094348	226.6
[M-H]-	487.097854	227.5
[M+NH4]+	506.138953	222.1
[M+K]+	527.068288	218.9
[M+H-H2O]+	471.102390	203.0
[M+HCOO]-	533.103331	233.8
[M+CH3COO]-	547.118981	225.1
[M+Na-2H]-	509.079796	219.7
[M]+	488.10458142	222.6
[M]-	488.10567858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.112406

216.3

[M+Na]+

511.094348

226.6

[M-H]-

487.097854

227.5

[M+NH4]+

506.138953

222.1

[M+K]+

527.068288

218.9

[M+H-H2O]+

471.102390

203.0

[M+HCOO]-

533.103331

233.8

[M+CH3COO]-

547.118981

225.1

[M+Na-2H]-

509.079796

219.7

[M]+

488.10458142

222.6

[M]-

488.10567858

222.6

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

E-oxime lapatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe