CID 5352072

O-demethylbuchenavianine

Structural Information

Molecular Formula
C21H21NO4
SMILES
CN1CCCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O
InChI
InChI=1S/C21H21NO4/c1-22-10-6-5-9-14(22)19-15(23)11-16(24)20-17(25)12-18(26-21(19)20)13-7-3-2-4-8-13/h2-4,7-8,11-12,14,23-24H,5-6,9-10H2,1H3
InChIKey
BBZGOLNDVQZCIH-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-(1-methylpiperidin-2-yl)-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

351.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.9
[M+Na]+ 374.13628 191.6
[M-H]- 350.13978 191.4
[M+NH4]+ 369.18088 193.7
[M+K]+ 390.11022 186.9
[M+H-H2O]+ 334.14432 173.9
[M+HCOO]- 396.14526 198.0
[M+CH3COO]- 410.16091 193.4
[M+Na-2H]- 372.12173 186.1
[M]+ 351.14651 182.0
[M]- 351.14761 182.0
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.