CID 5282971

74784-20-6

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=O)O)O
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1
InChIKey
HNBLUNXZQNJFRB-KYLWABQHSA-N
Compound name
(6Z,9Z,11E,13S)-13-hydroxyoctadeca-6,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

294.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 178.9
[M+Na]+ 317.20870 181.2
[M-H]- 293.21220 174.4
[M+NH4]+ 312.25330 192.9
[M+K]+ 333.18264 176.0
[M+H-H2O]+ 277.21674 172.8
[M+HCOO]- 339.21768 195.3
[M+CH3COO]- 353.23333 200.1
[M+Na-2H]- 315.19415 176.1
[M]+ 294.21893 180.9
[M]- 294.22003 180.9
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