CID 133475

Paeoniflorigenone

Structural Information

Molecular Formula
C17H18O6
SMILES
C[C@@]12CC(=O)[C@H]3C[C@@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O
InChI
InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1
InChIKey
BANPEMKDTXIFRE-GMKCAIKYSA-N
Compound name
[(1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

51
Patents

318.11035 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.117626 168.2
[M+Na]+ 341.099568 175.0
[M-H]- 317.103074 172.5
[M+NH4]+ 336.144173 188.0
[M+K]+ 357.073508 174.4
[M+H-H2O]+ 301.107610 162.7
[M+HCOO]- 363.108551 179.5
[M+CH3COO]- 377.124201 178.9
[M+Na-2H]- 339.085016 175.2
[M]+ 318.10980142 171.8
[M]- 318.11089858 171.8
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