CID 21813969

5,7,4'-trimethoxyflavan

Structural Information

Molecular Formula
C18H20O4
SMILES
COC1=CC=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC)OC
InChI
InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3
InChIKey
NODOVAFZWHOGIU-UHFFFAOYSA-N
Compound name
5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

300.13617 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 168.8
[M+Na]+ 323.12539 176.4
[M-H]- 299.12889 177.1
[M+NH4]+ 318.16999 183.8
[M+K]+ 339.09933 175.0
[M+H-H2O]+ 283.13343 160.4
[M+HCOO]- 345.13437 188.5
[M+CH3COO]- 359.15002 205.3
[M+Na-2H]- 321.11084 173.8
[M]+ 300.13562 172.9
[M]- 300.13672 172.9
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