PubChemLite - Artemisone (C19H31NO6S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)N5CCS(=O)(=O)CC5)C

InChI

InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

InChIKey

FDMUNKXWYMSZIR-NQWKWHCYSA-N

Compound name

4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide

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]+	402.19448	188.5
[M+Na]+	424.17642	192.0
[M+NH4]+	419.22102	196.4
[M+K]+	440.15036	185.9
[M-H]-	400.17992	190.4
[M+Na-2H]-	422.16187	185.8
[M]+	401.18665	190.2
[M]-	401.18775	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.19448

188.5

[M+Na]+

424.17642

192.0

[M+NH4]+

419.22102

196.4

[M+K]+

440.15036

185.9

[M-H]-

400.17992

190.4

[M+Na-2H]-

422.16187

185.8

[M]+

401.18665

190.2

[M]-

401.18775

190.2

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

Artemisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe