PubChemLite - Upadacitinib (C17H19F3N6O)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F

InChI

InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

InChIKey

WYQFJHHDOKWSHR-MNOVXSKESA-N

Compound name

(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-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]+	381.16454	185.6
[M+Na]+	403.14648	195.6
[M-H]-	379.14998	185.1
[M+NH4]+	398.19108	197.7
[M+K]+	419.12042	189.4
[M+H-H2O]+	363.15452	174.7
[M+HCOO]-	425.15546	198.6
[M+CH3COO]-	439.17111	194.1
[M+Na-2H]-	401.13193	184.6
[M]+	380.15671	184.3
[M]-	380.15781	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.16454

185.6

[M+Na]+

403.14648

195.6

[M-H]-

379.14998

185.1

[M+NH4]+

398.19108

197.7

[M+K]+

419.12042

189.4

[M+H-H2O]+

363.15452

174.7

[M+HCOO]-

425.15546

198.6

[M+CH3COO]-

439.17111

194.1

[M+Na-2H]-

401.13193

184.6

[M]+

380.15671

184.3

[M]-

380.15781

184.3

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

Upadacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe