CID 46937061

(8r,9z,12z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCC/C=C\C/C=C\[C@@H](CC(=O)CCCCC(=O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
InChIKey
MLHUENSFQCPBQH-ZBKJIUGYSA-N
Compound name
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.21442 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 181.7
[M+Na]+ 333.20364 183.6
[M-H]- 309.20714 177.2
[M+NH4]+ 328.24824 194.7
[M+K]+ 349.17758 179.4
[M+H-H2O]+ 293.21168 175.4
[M+HCOO]- 355.21262 197.3
[M+CH3COO]- 369.22827 203.6
[M+Na-2H]- 331.18909 177.7
[M]+ 310.21387 184.5
[M]- 310.21497 184.5
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