CID 5361233

8-piperidinemethylquercetin, hydrochloride

Structural Information

Molecular Formula
C21H21NO7
SMILES
C1CCN(CC1)CC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H21NO7/c23-13-5-4-11(8-15(13)25)20-19(28)18(27)17-16(26)9-14(24)12(21(17)29-20)10-22-6-2-1-3-7-22/h4-5,8-9,23-26,28H,1-3,6-7,10H2
InChIKey
DQYMTHDGRAVMQY-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.1318 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13908 193.6
[M+Na]+ 422.12102 200.7
[M-H]- 398.12452 197.8
[M+NH4]+ 417.16562 199.4
[M+K]+ 438.09496 196.6
[M+H-H2O]+ 382.12906 184.1
[M+HCOO]- 444.13000 203.4
[M+CH3COO]- 458.14565 215.4
[M+Na-2H]- 420.10647 193.7
[M]+ 399.13125 191.8
[M]- 399.13235 191.8
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.