Artemisinin (C15H22O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

InChIKey

BLUAFEHZUWYNDE-NNWCWBAJSA-N

Compound name

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

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]+	283.154006	158.6
[M+Na]+	305.135948	166.8
[M-H]-	281.139454	164.4
[M+NH4]+	300.180553	176.0
[M+K]+	321.109888	164.7
[M+H-H2O]+	265.143990	156.6
[M+HCOO]-	327.144931	162.7
[M+CH3COO]-	341.160581	167.9
[M+Na-2H]-	303.121396	168.3
[M]+	282.14618142	159.1
[M]-	282.14727858	159.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

283.154006

158.6

[M+Na]+

305.135948

166.8

[M-H]-

281.139454

164.4

[M+NH4]+

300.180553

176.0

[M+K]+

321.109888

164.7

[M+H-H2O]+

265.143990

156.6

[M+HCOO]-

327.144931

162.7

[M+CH3COO]-

341.160581

167.9

[M+Na-2H]-

303.121396

168.3

[M]+

282.14618142

159.1

[M]-

282.14727858

159.1

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

Artemisinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe