CID 9861431

(10e,12e,14e)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid

Structural Information

Molecular Formula
C18H28O4
SMILES
CCC(/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+
InChIKey
KLFMLBSZQZVKDC-KDXRDGMUSA-N
Compound name
(10E,12E,14E)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

308.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 180.1
[M+Na]+ 331.18798 182.4
[M-H]- 307.19148 175.7
[M+NH4]+ 326.23258 193.3
[M+K]+ 347.16192 177.7
[M+H-H2O]+ 291.19602 174.0
[M+HCOO]- 353.19696 196.0
[M+CH3COO]- 367.21261 202.2
[M+Na-2H]- 329.17343 176.3
[M]+ 308.19821 182.2
[M]- 308.19931 182.2
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