CID 44257176

7,4'-dihydroxy-3'-methoxy-8-methylflavan

Structural Information

Molecular Formula
C17H18O4
SMILES
CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C17H18O4/c1-10-13(18)6-3-11-5-8-15(21-17(10)11)12-4-7-14(19)16(9-12)20-2/h3-4,6-7,9,15,18-19H,5,8H2,1-2H3/t15-/m0/s1
InChIKey
ATVCDSNHSGVQSG-HNNXBMFYSA-N
Compound name
(2S)-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1205 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 164.8
[M+Na]+ 309.10972 173.0
[M-H]- 285.11322 171.0
[M+NH4]+ 304.15432 179.4
[M+K]+ 325.08366 170.1
[M+H-H2O]+ 269.11776 157.5
[M+HCOO]- 331.11870 181.9
[M+CH3COO]- 345.13435 199.0
[M+Na-2H]- 307.09517 168.9
[M]+ 286.11995 165.6
[M]- 286.12105 165.6
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

No patent data available for this compound.