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	211.7
[M+Na]+	489.16792	222.8
[M-H]-	465.17142	217.4
[M+NH4]+	484.21252	219.1
[M+K]+	505.14186	215.0
[M+H-H2O]+	449.17596	202.8
[M+HCOO]-	511.17690	222.4
[M+CH3COO]-	525.19255	219.6
[M+Na-2H]-	487.15337	208.2
[M]+	466.17815	217.7
[M]-	466.17925	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18598

211.7

[M+Na]+

489.16792

222.8

[M-H]-

465.17142

217.4

[M+NH4]+

484.21252

219.1

[M+K]+

505.14186

215.0

[M+H-H2O]+

449.17596

202.8

[M+HCOO]-

511.17690

222.4

[M+CH3COO]-

525.19255

219.6

[M+Na-2H]-

487.15337

208.2

[M]+

466.17815

217.7

[M]-

466.17925

217.7

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