CID 56936048

R-cucujolide v

Structural Information

Molecular Formula
C14H22O2
SMILES
C[C@@H]1CCC/C=C\C/C=C\CCCC(=O)O1
InChI
InChI=1S/C14H22O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3-6,13H,2,7-12H2,1H3/b5-3-,6-4-/t13-/m1/s1
InChIKey
JSZKXZJGTWVDOI-LPFHBXDTSA-N
Compound name
(6Z,9Z,14R)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 149.4
[M+Na]+ 245.15121 153.4
[M-H]- 221.15471 151.3
[M+NH4]+ 240.19581 163.3
[M+K]+ 261.12515 153.5
[M+H-H2O]+ 205.15925 146.7
[M+HCOO]- 267.16019 167.1
[M+CH3COO]- 281.17584 181.1
[M+Na-2H]- 243.13666 152.6
[M]+ 222.16144 142.1
[M]- 222.16254 142.1
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.