CID 6443189

Isogyorinidal

Structural Information

Molecular Formula
C14H18O3
SMILES
C/C(=C\C=O)/CC/C=C(\C)/C(=O)/C=C\C(=O)C
InChI
InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+
InChIKey
PQXIJIXNDRFJBT-CRLUEARGSA-N
Compound name
(2E,6E,9Z)-3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

234.1256 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 155.3
[M+Na]+ 257.11482 160.4
[M-H]- 233.11832 154.8
[M+NH4]+ 252.15942 172.9
[M+K]+ 273.08876 157.7
[M+H-H2O]+ 217.12286 150.1
[M+HCOO]- 279.12380 174.6
[M+CH3COO]- 293.13945 193.2
[M+Na-2H]- 255.10027 153.6
[M]+ 234.12505 157.0
[M]- 234.12615 157.0
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.