CID 88308

Dihydromethysticin

Structural Information

Molecular Formula
C15H16O5
SMILES
COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
InChIKey
RSIWXFIBHXYNFM-NSHDSACASA-N
Compound name
(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

56
References

319
Patents

276.09976 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 160.0
[M+Na]+ 299.088978 167.6
[M-H]- 275.092484 169.5
[M+NH4]+ 294.133583 174.9
[M+K]+ 315.062918 168.6
[M+H-H2O]+ 259.097020 154.0
[M+HCOO]- 321.097961 178.7
[M+CH3COO]- 335.113611 197.4
[M+Na-2H]- 297.074426 165.4
[M]+ 276.09921142 164.3
[M]- 276.10030858 164.3
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