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]+ 368.149246 187.5
[M+Na]+ 390.131188 195.4
[M-H]- 366.134694 194.1
[M+NH4]+ 385.175793 196.1
[M+K]+ 406.105128 190.8
[M+H-H2O]+ 350.139230 177.8
[M+HCOO]- 412.140171 200.2
[M+CH3COO]- 426.155821 196.4
[M+Na-2H]- 388.116636 188.7
[M]+ 367.14142142 185.8
[M]- 367.14251858 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.