CID 14968868

9,10,13-trihydroxyoctadec-11-enoic acid

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCCC[C@@H](/C=C/[C@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1
InChIKey
NTVFQBIHLSPEGQ-SYMVGPSASA-N
Compound name
(E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

122
Patents

330.24063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 185.7
[M+Na]+ 353.22985 188.9
[M+NH4]+ 348.27445 194.8
[M+K]+ 369.20379 186.2
[M-H]- 329.23335 179.6
[M+Na-2H]- 351.21530 181.3
[M]+ 330.24008 183.6
[M]- 330.24118 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe