CID 14016627

(5z,8z,12e,14e,17e)-11-hydroxy-16-oxoicosa-5,8,12,14,17-pentaenoic acid

Structural Information

Molecular Formula
C20H28O4
SMILES
CC/C=C/C(=O)/C=C/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H28O4/c1-2-3-13-18(21)15-11-12-16-19(22)14-9-7-5-4-6-8-10-17-20(23)24/h3-4,6-7,9,11-13,15-16,19,22H,2,5,8,10,14,17H2,1H3,(H,23,24)/b6-4-,9-7-,13-3+,15-11+,16-12+
InChIKey
ZHQGOCLBNWZRIU-YAPLNPGCSA-N
Compound name
(5Z,8Z,12E,14E,17E)-11-hydroxy-16-oxoicosa-5,8,12,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 185.9
[M+Na]+ 355.18798 188.2
[M-H]- 331.19148 181.3
[M+NH4]+ 350.23258 198.1
[M+K]+ 371.16192 181.7
[M+H-H2O]+ 315.19602 179.7
[M+HCOO]- 377.19696 201.6
[M+CH3COO]- 391.21261 205.2
[M+Na-2H]- 353.17343 181.2
[M]+ 332.19821 187.2
[M]- 332.19931 187.2
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.