CID 7251185

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-PVLRGYAZSA-N
Compound name
(1S,2R,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
7
Annotation Hits

958
References

6783
Patents

248.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 152.5
[M+Na]+ 271.13047 165.0
[M+NH4]+ 266.17507 162.2
[M+K]+ 287.10441 160.7
[M-H]- 247.13397 163.7
[M+Na-2H]- 269.11592 157.7
[M]+ 248.14070 158.5
[M]- 248.14180 158.5
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