CID 5358982

Peroxycostunolide

Structural Information

Molecular Formula
C15H20O4
SMILES
C/C/1=C\C2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+
InChIKey
IXRHWRRLTANMPL-CMDGGOBGSA-N
Compound name
(10E)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 156.1
[M+Na]+ 287.12539 163.5
[M-H]- 263.12889 157.4
[M+NH4]+ 282.16999 171.7
[M+K]+ 303.09933 161.7
[M+H-H2O]+ 247.13343 155.0
[M+HCOO]- 309.13437 172.1
[M+CH3COO]- 323.15002 191.5
[M+Na-2H]- 285.11084 155.4
[M]+ 264.13562 151.9
[M]- 264.13672 151.9
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.