CID 6435768

Acetylbupleurotoxin

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

1
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

literature stripe

Patent stripe

patents stripe