CID 442288

Parthenin

Structural Information

Molecular Formula
C15H18O4
SMILES
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C
InChI
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
InChIKey
LLQCRTZROWMVOL-JISBIHODSA-N
Compound name
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

122
Patents

262.1205 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 155.8
[M+Na]+ 285.109718 164.2
[M-H]- 261.113224 162.2
[M+NH4]+ 280.154323 179.0
[M+K]+ 301.083658 162.4
[M+H-H2O]+ 245.117760 153.7
[M+HCOO]- 307.118701 171.7
[M+CH3COO]- 321.134351 195.8
[M+Na-2H]- 283.095166 157.8
[M]+ 262.11995142 152.9
[M]- 262.12104858 152.9
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