PubChemLite - Glasdegib (C21H22N6O)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N

InChI

InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1

InChIKey

SFNSLLSYNZWZQG-VQIMIIECSA-N

Compound name

1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea

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]+	375.19280	191.6
[M+Na]+	397.17474	199.0
[M-H]-	373.17824	193.9
[M+NH4]+	392.21934	198.9
[M+K]+	413.14868	189.5
[M+H-H2O]+	357.18278	173.7
[M+HCOO]-	419.18372	204.5
[M+CH3COO]-	433.19937	197.4
[M+Na-2H]-	395.16019	192.5
[M]+	374.18497	181.7
[M]-	374.18607	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.19280

191.6

[M+Na]+

397.17474

199.0

[M-H]-

373.17824

193.9

[M+NH4]+

392.21934

198.9

[M+K]+

413.14868

189.5

[M+H-H2O]+

357.18278

173.7

[M+HCOO]-

419.18372

204.5

[M+CH3COO]-

433.19937

197.4

[M+Na-2H]-

395.16019

192.5

[M]+

374.18497

181.7

[M]-

374.18607

181.7

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

Glasdegib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe