CID 171120477

Lycocasuarinen acid d

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC/C=C/CC(=O)/C=C/C=C/C(=O)O
InChI
InChI=1S/C12H16O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h4-7,9-10H,2-3,8H2,1H3,(H,14,15)/b5-4+,9-6+,10-7+
InChIKey
XIGPNOYQSILRRJ-CQBMMRDZSA-N
Compound name
(2E,4E,8E)-6-oxododeca-2,4,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 149.3
[M+Na]+ 231.09916 154.8
[M-H]- 207.10266 147.4
[M+NH4]+ 226.14376 167.4
[M+K]+ 247.07310 151.4
[M+H-H2O]+ 191.10720 144.2
[M+HCOO]- 253.10814 169.4
[M+CH3COO]- 267.12379 183.7
[M+Na-2H]- 229.08461 150.3
[M]+ 208.10939 150.2
[M]- 208.11049 150.2
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.