CID 16061066

Alpha-9,10-dihode

Structural Information

Molecular Formula
C18H32O4
SMILES
CC/C=C\C/C=C\CC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7-
InChIKey
QRHSEDZBZMZPOA-ZJSQCTGTSA-N
Compound name
(12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

18
Patents

312.23007 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 182.3
[M+Na]+ 335.21929 186.9
[M+NH4]+ 330.26389 185.0
[M+K]+ 351.19323 182.4
[M-H]- 311.22279 177.2
[M+Na-2H]- 333.20474 179.1
[M]+ 312.22952 180.7
[M]- 312.23062 180.7
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