CID 44257139

4,5,4'-trihydroxy-7-methoxy-8-prenylflavan

Structural Information

Molecular Formula
C21H24O5
SMILES
CC(=CCC1=C(C=C(C2=C1O[C@@H](C[C@H]2O)C3=CC=C(C=C3)O)O)OC)C
InChI
InChI=1S/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3/t16-,18+/m1/s1
InChIKey
VLWJOYMOYMWONM-AEFFLSMTSA-N
Compound name
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.16238 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 185.6
[M+Na]+ 379.15160 192.2
[M-H]- 355.15510 190.0
[M+NH4]+ 374.19620 196.6
[M+K]+ 395.12554 188.6
[M+H-H2O]+ 339.15964 178.0
[M+HCOO]- 401.16058 199.0
[M+CH3COO]- 415.17623 212.0
[M+Na-2H]- 377.13705 185.3
[M]+ 356.16183 186.4
[M]- 356.16293 186.4
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.