PubChemLite - Ivarmacitinib (C18H22N8O2S)

Structural Information

Molecular Formula

SMILES

CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5

InChI

InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?

InChIKey

DNBCBAXDWNDRNO-FOSCPWQOSA-N

Compound name

(3aR,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-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]+	415.16591	189.0
[M+Na]+	437.14785	197.3
[M-H]-	413.15135	196.8
[M+NH4]+	432.19245	201.2
[M+K]+	453.12179	195.1
[M+H-H2O]+	397.15589	181.9
[M+HCOO]-	459.15683	202.6
[M+CH3COO]-	473.17248	198.3
[M+Na-2H]-	435.13330	184.5
[M]+	414.15808	193.5
[M]-	414.15918	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16591

189.0

[M+Na]+

437.14785

197.3

[M-H]-

413.15135

196.8

[M+NH4]+

432.19245

201.2

[M+K]+

453.12179

195.1

[M+H-H2O]+

397.15589

181.9

[M+HCOO]-

459.15683

202.6

[M+CH3COO]-

473.17248

198.3

[M+Na-2H]-

435.13330

184.5

[M]+

414.15808

193.5

[M]-

414.15918

193.5

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

Ivarmacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe