CID 6435768

14-acetoxy-bupleurynol

Structural Information

Molecular Formula
C19H24O3
SMILES
CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C
InChI
InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-
InChIKey
SFZVRHWQKJMBGD-XHWFXLNJSA-N
Compound name
[(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.17255 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 177.4
[M+Na]+ 323.16177 184.7
[M-H]- 299.16527 176.6
[M+NH4]+ 318.20637 187.2
[M+K]+ 339.13571 179.3
[M+H-H2O]+ 283.16981 163.4
[M+HCOO]- 345.17075 183.9
[M+CH3COO]- 359.18640 220.0
[M+Na-2H]- 321.14722 174.1
[M]+ 300.17200 170.9
[M]- 300.17310 170.9
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.