CID 90658138

3beta-hydroxyparthenolide

Structural Information

Molecular Formula
C15H20O4
SMILES
C/C/1=C\CC([C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C)O
InChI
InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11?,12-,13+,15+/m0/s1
InChIKey
BBXAUSVGMAQCDJ-CIZLYXFYSA-N
Compound name
(1S,2R,4R,7E,11S)-5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

83
Patents

264.13617 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 155.3
[M+Na]+ 287.12539 167.3
[M+NH4]+ 282.16999 164.2
[M+K]+ 303.09933 163.9
[M-H]- 263.12889 165.7
[M+Na-2H]- 285.11084 159.4
[M]+ 264.13562 161.0
[M]- 264.13672 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.