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]+ 353.26863 187.0
[M+Na]+ 375.25057 190.3
[M-H]- 351.25407 180.8
[M+NH4]+ 370.29517 196.9
[M+K]+ 391.22451 184.4
[M+H-H2O]+ 335.25861 174.7
[M+HCOO]- 397.25955 197.3
[M+CH3COO]- 411.27520 212.5
[M+Na-2H]- 373.23602 184.0
[M]+ 352.26080 185.4
[M]- 352.26190 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.