CID 12304831

Oxopelenolide a

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1CC2C(CC/C(=C\CC1=O)/C)C(C(=O)O2)C
InChI
InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-12,14H,4,6-8H2,1-3H3/b9-5-
InChIKey
KLZWSNKEPLKAOS-UITAMQMPSA-N
Compound name
(6Z)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 153.4
[M+Na]+ 273.146108 161.1
[M-H]- 249.149614 156.1
[M+NH4]+ 268.190713 170.5
[M+K]+ 289.120048 160.2
[M+H-H2O]+ 233.154150 152.2
[M+HCOO]- 295.155091 170.6
[M+CH3COO]- 309.170741 192.5
[M+Na-2H]- 271.131556 153.0
[M]+ 250.15634142 150.3
[M]- 250.15743858 150.3
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

No patent data available for this compound.