CID 10236635

12,13-dihome

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
InChIKey
CQSLTKIXAJTQGA-FLIBITNWSA-N
Compound name
(Z)-12,13-dihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

277
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 182.9
[M+Na]+ 337.23492 187.5
[M+NH4]+ 332.27952 185.9
[M+K]+ 353.20886 183.1
[M-H]- 313.23842 178.1
[M+Na-2H]- 335.22037 179.9
[M]+ 314.24515 181.5
[M]- 314.24625 181.5
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