CID 13723969

17(s)-hdote

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O)O
InChI
InChI=1S/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11,13,16,19,21,23H,2-4,9-10,12,14-15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,19-16+/t21-/m0/s1
InChIKey
JALSVOZEVSMDLQ-IZCUWNJCSA-N
Compound name
(7Z,10Z,13Z,15E,17S)-17-hydroxydocosa-7,10,13,15-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

348.26645 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 195.0
[M+Na]+ 371.25567 196.0
[M-H]- 347.25917 189.8
[M+NH4]+ 366.30027 206.8
[M+K]+ 387.22961 189.2
[M+H-H2O]+ 331.26371 188.3
[M+HCOO]- 393.26465 210.3
[M+CH3COO]- 407.28030 210.6
[M+Na-2H]- 369.24112 190.2
[M]+ 348.26590 197.7
[M]- 348.26700 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe