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]+ 213.148526 153.4
[M+Na]+ 235.130468 157.8
[M-H]- 211.133974 149.9
[M+NH4]+ 230.175073 170.7
[M+K]+ 251.104408 154.7
[M+H-H2O]+ 195.138510 148.3
[M+HCOO]- 257.139451 171.5
[M+CH3COO]- 271.155101 183.6
[M+Na-2H]- 233.115916 153.7
[M]+ 212.14070142 153.8
[M]- 212.14179858 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.