CID 70698744

12,18-di-hepe

Structural Information

Molecular Formula
C20H30O4
SMILES
CCC(/C=C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H30O4/c1-2-18(21)14-11-9-12-16-19(22)15-10-7-5-3-4-6-8-13-17-20(23)24/h4-7,9-12,14-15,18-19,21-22H,2-3,8,13,16-17H2,1H3,(H,23,24)/b6-4-,7-5-,12-9-,14-11+,15-10+
InChIKey
HIFJAIFWUBZVMA-CJNYYIDWSA-N
Compound name
(5Z,8Z,10E,14Z,16E)-12,18-dihydroxyicosa-5,8,10,14,16-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 188.3
[M+Na]+ 357.20364 189.8
[M-H]- 333.20714 182.2
[M+NH4]+ 352.24824 199.8
[M+K]+ 373.17758 183.1
[M+H-H2O]+ 317.21168 182.2
[M+HCOO]- 379.21262 202.2
[M+CH3COO]- 393.22827 203.6
[M+Na-2H]- 355.18909 182.9
[M]+ 334.21387 188.3
[M]- 334.21497 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.