CID 129627825

Epoxyeicosatrienoic acid

Structural Information

Molecular Formula
C20H32O3
SMILES
C1=C(O1)C=CC=CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H32O3/c21-20(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18-23-19/h10,12,14,16,18H,1-9,11,13,15,17H2,(H,21,22)
InChIKey
XTNOEYFQXCQKLC-UHFFFAOYSA-N
Compound name
18-(oxiren-2-yl)octadeca-15,17-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

102
References

824
Patents

320.23514 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 181.8
[M+Na]+ 343.22436 186.7
[M-H]- 319.22786 183.9
[M+NH4]+ 338.26896 189.9
[M+K]+ 359.19830 181.5
[M+H-H2O]+ 303.23240 173.9
[M+HCOO]- 365.23334 200.9
[M+CH3COO]- 379.24899 209.5
[M+Na-2H]- 341.20981 182.7
[M]+ 320.23459 191.0
[M]- 320.23569 191.0
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