CID 21591332

(2s)-3-[(1z,5z)-17-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol

Structural Information

Molecular Formula
C21H36O4
SMILES
CC(CCCCCCCCCC/C=C\C#C/C=C\OC[C@H](CO)O)O
InChI
InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3/b9-7-,17-15-/t20?,21-/m0/s1
InChIKey
JPVHGPAQJWEPFH-TVSZHIICSA-N
Compound name
(2S)-3-[(1Z,5Z)-17-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.268626 188.7
[M+Na]+ 375.250568 191.9
[M-H]- 351.254074 182.7
[M+NH4]+ 370.295173 198.6
[M+K]+ 391.224508 186.4
[M+H-H2O]+ 335.258610 176.5
[M+HCOO]- 397.259551 198.1
[M+CH3COO]- 411.275201 213.2
[M+Na-2H]- 373.236016 184.5
[M]+ 352.26080142 186.6
[M]- 352.26189858 186.6
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.