CID 97548398

(2s)-3-[(1z,5z)-18-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol

Structural Information

Molecular Formula
C21H36O4
SMILES
C(CCCCCCO)CCCCC/C=C\C#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C21H36O4/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-20-21(24)19-23/h8,10,16,18,21-24H,1-7,9,11,13,15,17,19-20H2/b10-8-,18-16-/t21-/m0/s1
InChIKey
RFZGOGUSGPXHFK-ROGWRQAOSA-N
Compound name
(2S)-3-[(1Z,5Z)-18-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.268626 187.0
[M+Na]+ 375.250568 190.3
[M-H]- 351.254074 180.8
[M+NH4]+ 370.295173 196.9
[M+K]+ 391.224508 184.4
[M+H-H2O]+ 335.258610 174.7
[M+HCOO]- 397.259551 197.3
[M+CH3COO]- 411.275201 212.5
[M+Na-2H]- 373.236016 184.0
[M]+ 352.26080142 185.4
[M]- 352.26189858 185.4
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

No patent data available for this compound.