CID 171120476

Lycocasuarinen acid c

Structural Information

Molecular Formula
C12H18O3
SMILES
CCC/C=C/C[C@@H](/C=C/C=C/C(=O)O)O
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h4-7,9-11,13H,2-3,8H2,1H3,(H,14,15)/b5-4+,9-6+,10-7+/t11-/m0/s1
InChIKey
UFNNEBAWEFZJIU-QXYZXYKKSA-N
Compound name
(2E,4E,6S,8E)-6-hydroxydodeca-2,4,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 151.9
[M+Na]+ 233.11482 156.7
[M-H]- 209.11832 148.6
[M+NH4]+ 228.15942 169.3
[M+K]+ 249.08876 153.0
[M+H-H2O]+ 193.12286 147.0
[M+HCOO]- 255.12380 170.3
[M+CH3COO]- 269.13945 182.1
[M+Na-2H]- 231.10027 152.3
[M]+ 210.12505 151.6
[M]- 210.12615 151.6
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.