CID 49770981

Chembl3898028

Structural Information

Molecular Formula
C21H21NO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O
InChI
InChI=1S/C21H21NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/t13-,17+/m0/s1
InChIKey
PGWURUYAKNYOPM-SUMWQHHRSA-N
Compound name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 187.5
[M+Na]+ 390.13119 195.4
[M-H]- 366.13469 194.1
[M+NH4]+ 385.17579 196.1
[M+K]+ 406.10513 190.8
[M+H-H2O]+ 350.13923 177.8
[M+HCOO]- 412.14017 200.2
[M+CH3COO]- 426.15582 196.4
[M+Na-2H]- 388.11664 188.7
[M]+ 367.14142 185.8
[M]- 367.14252 185.8
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.