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]+ 337.128176 167.2
[M+Na]+ 359.110118 177.9
[M-H]- 335.113624 174.8
[M+NH4]+ 354.154723 187.0
[M+K]+ 375.084058 177.8
[M+H-H2O]+ 319.118160 168.5
[M+HCOO]- 381.119101 175.0
[M+CH3COO]- 395.134751 179.2
[M+Na-2H]- 357.095566 171.0
[M]+ 336.12035142 179.1
[M]- 336.12144858 179.1
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.