PubChemLite - Pumecitinib (C17H20N8O2S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)N1CC(C1)(CC#N)N2C=C(C(=N2)N)C3=C4C=CNC4=NC=N3

InChI

InChI=1S/C17H20N8O2S/c1-11(2)28(26,27)24-8-17(9-24,4-5-18)25-7-13(15(19)23-25)14-12-3-6-20-16(12)22-10-21-14/h3,6-7,10-11H,4,8-9H2,1-2H3,(H2,19,23)(H,20,21,22)

InChIKey

OUXYFMCMGWQWQF-UHFFFAOYSA-N

Compound name

2-[3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile

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]+	401.15028	193.9
[M+Na]+	423.13222	201.8
[M-H]-	399.13572	193.9
[M+NH4]+	418.17682	195.2
[M+K]+	439.10616	200.3
[M+H-H2O]+	383.14026	172.8
[M+HCOO]-	445.14120	198.9
[M+CH3COO]-	459.15685	198.9
[M+Na-2H]-	421.11767	191.9
[M]+	400.14245	198.0
[M]-	400.14355	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15028

193.9

[M+Na]+

423.13222

201.8

[M-H]-

399.13572

193.9

[M+NH4]+

418.17682

195.2

[M+K]+

439.10616

200.3

[M+H-H2O]+

383.14026

172.8

[M+HCOO]-

445.14120

198.9

[M+CH3COO]-

459.15685

198.9

[M+Na-2H]-

421.11767

191.9

[M]+

400.14245

198.0

[M]-

400.14355

198.0

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

Pumecitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe