CID 88553637

( inverted exclamation marka)19(20)-epdte

Structural Information

Molecular Formula
C22H34O3
SMILES
CCC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,16-14-
InChIKey
LKOFAUCMWTWGQQ-OUVYEZRBSA-N
Compound name
(7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-7,10,13,16-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

346.2508 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 189.0
[M+Na]+ 369.24002 193.7
[M-H]- 345.24352 190.9
[M+NH4]+ 364.28462 196.3
[M+K]+ 385.21396 187.0
[M+H-H2O]+ 329.24806 181.3
[M+HCOO]- 391.24900 206.3
[M+CH3COO]- 405.26465 214.1
[M+Na-2H]- 367.22547 187.4
[M]+ 346.25025 196.5
[M]- 346.25135 196.5
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