PubChemLite - Cerdulatinib (C20H27N7O3S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N

InChI

InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)

InChIKey

BGLPECHZZQDNCD-UHFFFAOYSA-N

Compound name

4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

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]+	446.19688	199.9
[M+Na]+	468.17882	210.6
[M+NH4]+	463.22342	204.4
[M+K]+	484.15276	206.1
[M-H]-	444.18232	210.9
[M+Na-2H]-	466.16427	209.0
[M]+	445.18905	205.7
[M]-	445.19015	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19688

199.9

[M+Na]+

468.17882

210.6

[M+NH4]+

463.22342

204.4

[M+K]+

484.15276

206.1

[M-H]-

444.18232

210.9

[M+Na-2H]-

466.16427

209.0

[M]+

445.18905

205.7

[M]-

445.19015

205.7

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

Cerdulatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe