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 152.8
[M+Na]+ 287.12539 163.4
[M-H]- 263.12889 156.9
[M+NH4]+ 282.16999 165.5
[M+K]+ 303.09933 163.0
[M+H-H2O]+ 247.13343 153.1
[M+HCOO]- 309.13437 166.4
[M+CH3COO]- 323.15002 195.1
[M+Na-2H]- 285.11084 156.2
[M]+ 264.13562 154.6
[M]- 264.13672 154.6
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

patents stripe