CID 5283141

12(s)-hydroxy-(5z,8e,10e)-heptadecatrienoic acid

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKey
KUKJHGXXZWHSBG-WBGSEQOASA-N
Compound name
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

167
References

284
Patents

280.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 174.5
[M+Na]+ 303.19308 177.2
[M-H]- 279.19658 170.2
[M+NH4]+ 298.23768 189.0
[M+K]+ 319.16702 172.2
[M+H-H2O]+ 263.20112 168.5
[M+HCOO]- 325.20206 191.2
[M+CH3COO]- 339.21771 197.1
[M+Na-2H]- 301.17853 172.2
[M]+ 280.20331 176.0
[M]- 280.20441 176.0
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