CID 5282958

9,10-dihydroxy-12-octadecenoic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCC/C=C/CC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
InChIKey
XEBKSQSGNGRGDW-JXMROGBWSA-N
Compound name
(E)-9,10-dihydroxyoctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

612
References

189
Patents

314.2457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 185.2
[M+Na]+ 337.23492 186.0
[M-H]- 313.23842 179.2
[M+NH4]+ 332.27952 197.5
[M+K]+ 353.20886 182.2
[M+H-H2O]+ 297.24296 178.9
[M+HCOO]- 359.24390 198.9
[M+CH3COO]- 373.25955 203.5
[M+Na-2H]- 335.22037 180.6
[M]+ 314.24515 187.6
[M]- 314.24625 187.6
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