CID 16061147

16,17-dihdpe

Structural Information

Molecular Formula
C22H34O4
SMILES
CC/C=C\CC(C(C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O
InChI
InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-
InChIKey
YXQCSWUATWXVGK-ZYADFMMDSA-N
Compound name
(4Z,7Z,10Z,13Z,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

362.2457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 197.0
[M+Na]+ 385.234918 197.7
[M-H]- 361.238424 190.5
[M+NH4]+ 380.279523 191.4
[M+K]+ 401.208858 190.5
[M+H-H2O]+ 345.242960 190.5
[M+HCOO]- 407.243901 200.3
[M+CH3COO]- 421.259551 209.6
[M+Na-2H]- 383.220366 190.6
[M]+ 362.24515142 197.8
[M]- 362.24624858 197.8
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

patents stripe