PubChemLite - Oritinib (C31H37N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=C4CCCCN4C5=CC=CC=C53)OC

InChI

InChI=1S/C31H37N7O2/c1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38/h6-8,11-12,14-15,19-20H,1,9-10,13,16-18H2,2-5H3,(H,33,39)(H,32,34,35)

InChIKey

PLUKVDOZEJBBIS-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-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]+	540.30818	233.5
[M+Na]+	562.29012	245.1
[M+NH4]+	557.33472	238.5
[M+K]+	578.26406	239.1
[M-H]-	538.29362	240.9
[M+Na-2H]-	560.27557	240.0
[M]+	539.30035	237.0
[M]-	539.30145	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.30818

233.5

[M+Na]+

562.29012

245.1

[M+NH4]+

557.33472

238.5

[M+K]+

578.26406

239.1

[M-H]-

538.29362

240.9

[M+Na-2H]-

560.27557

240.0

[M]+

539.30035

237.0

[M]-

539.30145

237.0

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

Oritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe