PubChemLite - Tolebrutinib (C26H25N5O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1

InChIKey

KOEUOFPEZFUWRF-LJQANCHMSA-N

Compound name

4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-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]+	456.20302	210.8
[M+Na]+	478.18496	226.1
[M+NH4]+	473.22956	215.8
[M+K]+	494.15890	220.1
[M-H]-	454.18846	216.9
[M+Na-2H]-	476.17041	219.1
[M]+	455.19519	214.5
[M]-	455.19629	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.20302

210.8

[M+Na]+

478.18496

226.1

[M+NH4]+

473.22956

215.8

[M+K]+

494.15890

220.1

[M-H]-

454.18846

216.9

[M+Na-2H]-

476.17041

219.1

[M]+

455.19519

214.5

[M]-

455.19629

214.5

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

Tolebrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe