CID 171118764

11,17-dihdope

Structural Information

Molecular Formula
C22H34O4
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C[C@@H](/C=C/C=C\CCCCCC(=O)O)O)O
InChI
InChI=1S/C22H34O4/c1-2-3-10-15-20(23)17-12-9-13-18-21(24)16-11-7-5-4-6-8-14-19-22(25)26/h3,5,7,9-13,16-17,20-21,23-24H,2,4,6,8,14-15,18-19H2,1H3,(H,25,26)/b7-5-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKey
LEEIVGVFPGDFEV-MMOCUYJSSA-N
Compound name
(7Z,9E,11S,13Z,15E,17S,19Z)-11,17-dihydroxydocosa-7,9,13,15,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 197.0
[M+Na]+ 385.23492 197.7
[M-H]- 361.23842 190.5
[M+NH4]+ 380.27952 191.4
[M+K]+ 401.20886 190.5
[M+H-H2O]+ 345.24296 190.5
[M+HCOO]- 407.24390 200.3
[M+CH3COO]- 421.25955 209.6
[M+Na-2H]- 383.22037 190.6
[M]+ 362.24515 197.8
[M]- 362.24625 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

No patent data available for this compound.