CID 171120478

Lycocasuarinen acid e

Structural Information

Molecular Formula
C14H20O3
SMILES
CC/C=C/C/C=C/C[C@@H](/C=C/C=C/C(=O)O)O
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h3-4,6-9,11-13,15H,2,5,10H2,1H3,(H,16,17)/b4-3+,7-6+,11-8+,12-9+/t13-/m0/s1
InChIKey
KCCZWBMGSUSPAS-WPZXCLMWSA-N
Compound name
(2E,4E,6S,8E,11E)-6-hydroxytetradeca-2,4,8,11-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 159.5
[M+Na]+ 259.13047 163.9
[M-H]- 235.13397 155.9
[M+NH4]+ 254.17507 175.9
[M+K]+ 275.10441 159.0
[M+H-H2O]+ 219.13851 154.3
[M+HCOO]- 281.13945 177.5
[M+CH3COO]- 295.15510 186.6
[M+Na-2H]- 257.11592 158.9
[M]+ 236.14070 159.2
[M]- 236.14180 159.2
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.