CID 44257123

Afzelechin 5,4'-dimethyl ether

Structural Information

Molecular Formula
C17H18O5
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](CC3=C(O2)C=C(C=C3OC)O)O
InChI
InChI=1S/C17H18O5/c1-20-12-5-3-10(4-6-12)17-14(19)9-13-15(21-2)7-11(18)8-16(13)22-17/h3-8,14,17-19H,9H2,1-2H3/t14-,17+/m0/s1
InChIKey
WKYDSIJBQQASGS-WMLDXEAASA-N
Compound name
(2R,3S)-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 167.6
[M+Na]+ 325.10464 175.6
[M-H]- 301.10814 173.7
[M+NH4]+ 320.14924 181.4
[M+K]+ 341.07858 173.4
[M+H-H2O]+ 285.11268 160.0
[M+HCOO]- 347.11362 184.8
[M+CH3COO]- 361.12927 201.3
[M+Na-2H]- 323.09009 171.8
[M]+ 302.11487 169.8
[M]- 302.11597 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.