CID 56936046

Cucujolide iv

Structural Information

Molecular Formula
C12H18O2
SMILES
C[C@@H]1CCC/C=C\C/C=C\CC(=O)O1
InChI
InChI=1S/C12H18O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h2-3,6,8,11H,4-5,7,9-10H2,1H3/b3-2-,8-6-/t11-/m1/s1
InChIKey
FAMIQKMUIARKKU-GTHUGJSGSA-N
Compound name
(4Z,7Z,12R)-12-methyl-1-oxacyclododeca-4,7-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

194.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 140.5
[M+Na]+ 217.11990 145.8
[M-H]- 193.12340 142.2
[M+NH4]+ 212.16450 155.9
[M+K]+ 233.09384 146.3
[M+H-H2O]+ 177.12794 138.0
[M+HCOO]- 239.12888 159.8
[M+CH3COO]- 253.14453 177.1
[M+Na-2H]- 215.10535 145.1
[M]+ 194.13013 134.9
[M]- 194.13123 134.9
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

patents stripe