CID 35739

6,8-dimorpholinomethylquercetin, dihydrochloride

Structural Information

Molecular Formula
C25H28N2O9
SMILES
C1COCCN1CC2=C(C(=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)CN5CCOCC5)O
InChI
InChI=1S/C25H28N2O9/c28-17-2-1-14(11-18(17)29)24-23(33)22(32)19-21(31)15(12-26-3-7-34-8-4-26)20(30)16(25(19)36-24)13-27-5-9-35-10-6-27/h1-2,11,28-31,33H,3-10,12-13H2
InChIKey
VACJLWFXUIKAJZ-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(morpholin-4-ylmethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.17947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.186746 222.6
[M+Na]+ 523.168688 226.6
[M-H]- 499.172194 228.8
[M+NH4]+ 518.213293 219.3
[M+K]+ 539.142628 225.5
[M+H-H2O]+ 483.176730 210.1
[M+HCOO]- 545.177671 224.8
[M+CH3COO]- 559.193321 226.6
[M+Na-2H]- 521.154136 220.1
[M]+ 500.17892142 220.4
[M]- 500.18001858 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.