PubChemLite - Rogaratinib (C23H26N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC)SC(=C2)C3=C4C(=NC=NN4C(=C3COC)CN5CCNC(=O)C5)N

InChI

InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)

InChIKey

HNLRRJSKGXOYNO-UHFFFAOYSA-N

Compound name

4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one

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]+	467.18598	212.5
[M+Na]+	489.16792	226.3
[M+NH4]+	484.21252	217.9
[M+K]+	505.14186	221.4
[M-H]-	465.17142	216.3
[M+Na-2H]-	487.15337	216.6
[M]+	466.17815	215.9
[M]-	466.17925	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18598

212.5

[M+Na]+

489.16792

226.3

[M+NH4]+

484.21252

217.9

[M+K]+

505.14186

221.4

[M-H]-

465.17142

216.3

[M+Na-2H]-

487.15337

216.6

[M]+

466.17815

215.9

[M]-

466.17925

215.9

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

Rogaratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe