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]+ 353.26863 188.7
[M+Na]+ 375.25057 191.9
[M-H]- 351.25407 182.7
[M+NH4]+ 370.29517 198.6
[M+K]+ 391.22451 186.4
[M+H-H2O]+ 335.25861 176.5
[M+HCOO]- 397.25955 198.1
[M+CH3COO]- 411.27520 213.2
[M+Na-2H]- 373.23602 184.5
[M]+ 352.26080 186.6
[M]- 352.26190 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.