CID 146694

Phyllodulcin

Structural Information

Molecular Formula
C16H14O5
SMILES
COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O
InChI
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
InChIKey
PBILBHLAPJTJOT-CQSZACIVSA-N
Compound name
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

4131
Patents

286.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 162.3
[M+Na]+ 309.07336 176.9
[M+NH4]+ 304.11796 169.9
[M+K]+ 325.04730 171.0
[M-H]- 285.07686 167.2
[M+Na-2H]- 307.05881 168.1
[M]+ 286.08359 165.8
[M]- 286.08469 165.8
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