PubChemLite - Cenacitinib (C19H19F2N7O3)

Structural Information

Molecular Formula

SMILES

CNC1=CC(=NC2=C(C=NN12)NC(=O)N[C@@H]3C[C@@H]3F)NC4=C5C(=CC(=C4)F)OCCO5

InChI

InChI=1S/C19H19F2N7O3/c1-22-16-7-15(24-12-4-9(20)5-14-17(12)31-3-2-30-14)27-18-13(8-23-28(16)18)26-19(29)25-11-6-10(11)21/h4-5,7-8,10-11,22H,2-3,6H2,1H3,(H,24,27)(H2,25,26,29)/t10-,11+/m0/s1

InChIKey

WMXUGUJEUBVMSQ-WDEREUQCSA-N

Compound name

1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]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]+	432.15901	197.1
[M+Na]+	454.14095	207.0
[M-H]-	430.14445	204.6
[M+NH4]+	449.18555	198.7
[M+K]+	470.11489	201.1
[M+H-H2O]+	414.14899	185.8
[M+HCOO]-	476.14993	214.4
[M+CH3COO]-	490.16558	205.0
[M+Na-2H]-	452.12640	201.8
[M]+	431.15118	199.8
[M]-	431.15228	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15901

197.1

[M+Na]+

454.14095

207.0

[M-H]-

430.14445

204.6

[M+NH4]+

449.18555

198.7

[M+K]+

470.11489

201.1

[M+H-H2O]+

414.14899

185.8

[M+HCOO]-

476.14993

214.4

[M+CH3COO]-

490.16558

205.0

[M+Na-2H]-

452.12640

201.8

[M]+

431.15118

199.8

[M]-

431.15228

199.8

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

Cenacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe