CID 44257163

5-o-methyl-8-prenylafzelechin-4beta-ol

Structural Information

Molecular Formula
C21H24O6
SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)O)C
InChI
InChI=1S/C21H24O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,18-20,22-25H,9H2,1-3H3/t18-,19-,20+/m0/s1
InChIKey
UZKPAEYMUOTYEF-SLFFLAALSA-N
Compound name
(2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1573 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 188.8
[M+Na]+ 395.14652 195.6
[M-H]- 371.15002 192.2
[M+NH4]+ 390.19112 198.5
[M+K]+ 411.12046 192.1
[M+H-H2O]+ 355.15456 181.4
[M+HCOO]- 417.15550 200.7
[M+CH3COO]- 431.17115 213.8
[M+Na-2H]- 393.13197 187.6
[M]+ 372.15675 189.8
[M]- 372.15785 189.8
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

No patent data available for this compound.