PubChemLite - Osimertinib (C28H33N7O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC

InChI

InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

InChIKey

DUYJMQONPNNFPI-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]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]+	500.27684	225.2
[M+Na]+	522.25878	230.6
[M-H]-	498.26228	235.4
[M+NH4]+	517.30338	230.7
[M+K]+	538.23272	225.9
[M+H-H2O]+	482.26682	212.1
[M+HCOO]-	544.26776	248.4
[M+CH3COO]-	558.28341	260.9
[M+Na-2H]-	520.24423	226.1
[M]+	499.26901	231.6
[M]-	499.27011	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.27684

225.2

[M+Na]+

522.25878

230.6

[M-H]-

498.26228

235.4

[M+NH4]+

517.30338

230.7

[M+K]+

538.23272

225.9

[M+H-H2O]+

482.26682

212.1

[M+HCOO]-

544.26776

248.4

[M+CH3COO]-

558.28341

260.9

[M+Na-2H]-

520.24423

226.1

[M]+

499.26901

231.6

[M]-

499.27011

231.6

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

Osimertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe