PubChemLite - Artesunate (C19H28O8)

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)OC(=O)CCC(=O)O)C

InChI

InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1

InChIKey

FIHJKUPKCHIPAT-AHIGJZGOSA-N

Compound name

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

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]+	385.18568	180.5
[M+Na]+	407.16762	186.2
[M-H]-	383.17112	184.4
[M+NH4]+	402.21222	193.8
[M+K]+	423.14156	186.4
[M+H-H2O]+	367.17566	178.6
[M+HCOO]-	429.17660	181.1
[M+CH3COO]-	443.19225	187.4
[M+Na-2H]-	405.15307	187.6
[M]+	384.17785	182.8
[M]-	384.17895	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.18568

180.5

[M+Na]+

407.16762

186.2

[M-H]-

383.17112

184.4

[M+NH4]+

402.21222

193.8

[M+K]+

423.14156

186.4

[M+H-H2O]+

367.17566

178.6

[M+HCOO]-

429.17660

181.1

[M+CH3COO]-

443.19225

187.4

[M+Na-2H]-

405.15307

187.6

[M]+

384.17785

182.8

[M]-

384.17895

182.8

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

Artesunate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe