CID 6479353

1-methyl-3,5-bis(3,4,5-trihydroxybenzylidene)piperidin-4-one

Structural Information

Molecular Formula
C20H19NO7
SMILES
CN1C/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C(=C/C3=CC(=C(C(=C3)O)O)O)/C1
InChI
InChI=1S/C20H19NO7/c1-21-8-12(2-10-4-14(22)19(27)15(23)5-10)18(26)13(9-21)3-11-6-16(24)20(28)17(25)7-11/h2-7,22-25,27-28H,8-9H2,1H3/b12-2+,13-3+
InChIKey
KVCFDNMQDMLYAN-TUOIWHRTSA-N
Compound name
(3E,5E)-1-methyl-3,5-bis[(3,4,5-trihydroxyphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.11615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12343 190.7
[M+Na]+ 408.10537 198.0
[M-H]- 384.10887 192.3
[M+NH4]+ 403.14997 197.3
[M+K]+ 424.07931 191.7
[M+H-H2O]+ 368.11341 182.6
[M+HCOO]- 430.11435 201.1
[M+CH3COO]- 444.13000 210.8
[M+Na-2H]- 406.09082 186.5
[M]+ 385.11560 186.2
[M]- 385.11670 186.2
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.