CID 134812112

12,13,15-trihydroxy-9e-octadecenoic acid

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCC(CC(C(C/C=C/CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/b9-7+
InChIKey
ZGSOWLLPRXIOOF-VQHVLOKHSA-N
Compound name
(E)-12,13,15-trihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.24063 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 188.2
[M+Na]+ 353.22985 188.2
[M-H]- 329.23335 180.7
[M+NH4]+ 348.27445 198.9
[M+K]+ 369.20379 184.8
[M+H-H2O]+ 313.23789 181.9
[M+HCOO]- 375.23883 199.6
[M+CH3COO]- 389.25448 204.1
[M+Na-2H]- 351.21530 181.9
[M]+ 330.24008 189.4
[M]- 330.24118 189.4
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.