CID 210562

Alpha-dihydropicrotoxinin acetate

Structural Information

Molecular Formula
C17H20O7
SMILES
CC(C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)OC(=O)C)C
InChI
InChI=1S/C17H20O7/c1-6(2)9-10-13(19)21-11(9)12-15(4)16(10,23-7(3)18)5-8-17(15,24-8)14(20)22-12/h6,8-12H,5H2,1-4H3
InChIKey
KTUYHVICIONRJN-UHFFFAOYSA-N
Compound name
(13-methyl-6,11-dioxo-14-propan-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecan-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1209 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12818 173.6
[M+Na]+ 359.11012 182.2
[M+NH4]+ 354.15472 185.3
[M+K]+ 375.08406 181.3
[M-H]- 335.11362 182.7
[M+Na-2H]- 357.09557 174.0
[M]+ 336.12035 178.9
[M]- 336.12145 178.9
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.