CID 6474835

Oplopandiol acetate

Structural Information

Molecular Formula
C20H30O4
SMILES
CC[C@@H](C#CC#C[C@H](/C=C\CCCCCCCCOC(=O)C)O)O
InChI
InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1
InChIKey
SBFJUILRJBSVAL-HAGSVXFXSA-N
Compound name
[(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 182.0
[M+Na]+ 357.20364 188.0
[M-H]- 333.20714 180.1
[M+NH4]+ 352.24824 190.4
[M+K]+ 373.17758 183.7
[M+H-H2O]+ 317.21168 168.0
[M+HCOO]- 379.21262 186.7
[M+CH3COO]- 393.22827 224.0
[M+Na-2H]- 355.18909 177.5
[M]+ 334.21387 176.1
[M]- 334.21497 176.1
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.