CID 73242169

Auricolic acid

Structural Information

Molecular Formula
C20H36O3
SMILES
CC/C=C\CCC(C/C=C\CCCCCCCCCC(=O)O)O
InChI
InChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/b4-3-,14-11-
InChIKey
GWEIHUNYMRRZJJ-MOAWTDCJSA-N
Compound name
(11Z,17Z)-14-hydroxyicosa-11,17-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

324.26645 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.27373 189.2
[M+Na]+ 347.25567 190.3
[M-H]- 323.25917 184.2
[M+NH4]+ 342.30027 202.0
[M+K]+ 363.22961 185.1
[M+H-H2O]+ 307.26371 182.6
[M+HCOO]- 369.26465 204.7
[M+CH3COO]- 383.28030 207.6
[M+Na-2H]- 345.24112 185.4
[M]+ 324.26590 192.7
[M]- 324.26700 192.7
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