CID 171120475

Lycocasuarinen acid b

Structural Information

Molecular Formula
C12H20O3
SMILES
CCCCCC[C@@H](/C=C/C=C/C(=O)O)O
InChI
InChI=1S/C12H20O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,9-11,13H,2-5,8H2,1H3,(H,14,15)/b9-6+,10-7+/t11-/m0/s1
InChIKey
RJYXYKQBJQBREY-PLZNCBDESA-N
Compound name
(2E,4E,6S)-6-hydroxydodeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 153.4
[M+Na]+ 235.13047 157.8
[M-H]- 211.13397 149.9
[M+NH4]+ 230.17507 170.7
[M+K]+ 251.10441 154.7
[M+H-H2O]+ 195.13851 148.3
[M+HCOO]- 257.13945 171.5
[M+CH3COO]- 271.15510 183.6
[M+Na-2H]- 233.11592 153.7
[M]+ 212.14070 153.8
[M]- 212.14180 153.8
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.