PubChemLite - Rezivertinib (C27H30N6O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)OCCN(C)C)NC(=O)C=C

InChI

InChI=1S/C27H30N6O3/c1-6-26(34)29-22-15-21(24(35-5)16-25(22)36-14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)

InChIKey

BPMZUKYFIDPLEA-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethoxy]-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]+	487.24523	220.4
[M+Na]+	509.22717	226.7
[M-H]-	485.23067	229.3
[M+NH4]+	504.27177	226.0
[M+K]+	525.20111	221.4
[M+H-H2O]+	469.23521	207.6
[M+HCOO]-	531.23615	242.6
[M+CH3COO]-	545.25180	252.1
[M+Na-2H]-	507.21262	221.6
[M]+	486.23740	227.1
[M]-	486.23850	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24523

220.4

[M+Na]+

509.22717

226.7

[M-H]-

485.23067

229.3

[M+NH4]+

504.27177

226.0

[M+K]+

525.20111

221.4

[M+H-H2O]+

469.23521

207.6

[M+HCOO]-

531.23615

242.6

[M+CH3COO]-

545.25180

252.1

[M+Na-2H]-

507.21262

221.6

[M]+

486.23740

227.1

[M]-

486.23850

227.1

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

Rezivertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe