CID 6473881

Parthenolide

Structural Information

Molecular Formula
C15H20O3
SMILES
C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
InChI
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
InChIKey
KTEXNACQROZXEV-SLXBATTESA-N
Compound name
(1S,2S,4R,7E,11S)-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
8
Annotation Hits

728
References

6124
Patents

248.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 150.3
[M+Na]+ 271.130468 160.5
[M-H]- 247.133974 155.4
[M+NH4]+ 266.175073 164.1
[M+K]+ 287.104408 160.7
[M+H-H2O]+ 231.138510 149.9
[M+HCOO]- 293.139451 165.3
[M+CH3COO]- 307.155101 194.1
[M+Na-2H]- 269.115916 154.3
[M]+ 248.14070142 151.8
[M]- 248.14179858 151.8
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