CID 10084050

5,6,7,8-tetrahydroyangonin

Structural Information

Molecular Formula
C15H18O4
SMILES
COC1=CC(=O)OC(C1)CCC2=CC=C(C=C2)OC
InChI
InChI=1S/C15H18O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,10,13H,5,8-9H2,1-2H3
InChIKey
IZGFAKZIDOQLHS-UHFFFAOYSA-N
Compound name
4-methoxy-2-[2-(4-methoxyphenyl)ethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

262.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 158.3
[M+Na]+ 285.109718 165.4
[M-H]- 261.113224 165.6
[M+NH4]+ 280.154323 173.8
[M+K]+ 301.083658 164.5
[M+H-H2O]+ 245.117760 150.7
[M+HCOO]- 307.118701 179.7
[M+CH3COO]- 321.134351 196.6
[M+Na-2H]- 283.095166 162.8
[M]+ 262.11995142 161.8
[M]- 262.12104858 161.8
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