PubChemLite - Olafertinib (C29H28F2N6O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)NC1=CC=CC(=C1)C2=CC=CC3=CN=C(N=C32)NC4=C(C(=C(C=C4)N5CCN(CC5)CCO)F)F

InChI

InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)

InChIKey

IDRGFNPZDVBSSE-UHFFFAOYSA-N

Compound name

N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

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]+	531.23148	231.4
[M+Na]+	553.21342	236.1
[M-H]-	529.21692	234.8
[M+NH4]+	548.25802	230.1
[M+K]+	569.18736	225.7
[M+H-H2O]+	513.22146	214.6
[M+HCOO]-	575.22240	240.6
[M+CH3COO]-	589.23805	234.3
[M+Na-2H]-	551.19887	230.6
[M]+	530.22365	225.0
[M]-	530.22475	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.23148

231.4

[M+Na]+

553.21342

236.1

[M-H]-

529.21692

234.8

[M+NH4]+

548.25802

230.1

[M+K]+

569.18736

225.7

[M+H-H2O]+

513.22146

214.6

[M+HCOO]-

575.22240

240.6

[M+CH3COO]-

589.23805

234.3

[M+Na-2H]-

551.19887

230.6

[M]+

530.22365

225.0

[M]-

530.22475

225.0

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

Olafertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe