CID 65030

Artemisin

Structural Information

Molecular Formula
C15H18O4
SMILES
C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O
InChI
InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1
InChIKey
LUHMMHZLDLBAKX-DBIGVJDZSA-N
Compound name
(3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

185
References

883
Patents

262.1205 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 155.9
[M+Na]+ 285.10972 165.9
[M-H]- 261.11322 161.2
[M+NH4]+ 280.15432 177.5
[M+K]+ 301.08366 163.1
[M+H-H2O]+ 245.11776 152.0
[M+HCOO]- 307.11870 171.6
[M+CH3COO]- 321.13435 197.1
[M+Na-2H]- 283.09517 158.7
[M]+ 262.11995 156.4
[M]- 262.12105 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe