CID 23427578

(5z,8z,10e,12r,13r,14z)-12,13-dihydroxyicosa-5,8,10,14-tetraenoic acid

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC/C=C\[C@H]([C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h6-8,10,12-13,15-16,18-19,21-22H,2-5,9,11,14,17H2,1H3,(H,23,24)/b8-6-,10-7-,15-12-,16-13+/t18-,19-/m1/s1
InChIKey
CGXPEDOFBFGHJH-WWQFRFGJSA-N
Compound name
(5Z,8Z,10E,12R,13R,14Z)-12,13-dihydroxyicosa-5,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 189.8
[M+Na]+ 359.21929 190.9
[M-H]- 335.22279 183.6
[M+NH4]+ 354.26389 201.2
[M+K]+ 375.19323 184.8
[M+H-H2O]+ 319.22733 183.5
[M+HCOO]- 381.22827 203.5
[M+CH3COO]- 395.24392 205.1
[M+Na-2H]- 357.20474 184.3
[M]+ 336.22952 190.6
[M]- 336.23062 190.6
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.