CID 16061048

9-alpha-ketol (linoleic acid)

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C=C\CC(=O)C(CCCCCCCC(=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/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-
InChIKey
KUSHOISAFGTTRU-YFHOEESVSA-N
Compound name
(Z)-9-hydroxy-10-oxooctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

28
Patents

312.23007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 181.6
[M+Na]+ 335.21929 186.8
[M+NH4]+ 330.26389 184.7
[M+K]+ 351.19323 181.9
[M-H]- 311.22279 177.1
[M+Na-2H]- 333.20474 179.0
[M]+ 312.22952 180.3
[M]- 312.23062 180.3
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