CID 6479352

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

Structural Information

Molecular Formula
C19H17NO7
SMILES
C\1NC/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C1=C/C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C19H17NO7/c21-13-3-9(4-14(22)18(13)26)1-11-7-20-8-12(17(11)25)2-10-5-15(23)19(27)16(24)6-10/h1-6,20-24,26-27H,7-8H2/b11-1+,12-2+
InChIKey
LNTVYWBGKVCAOD-NJDSBKIZSA-N
Compound name
(3E,5E)-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

371.1005 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10778 186.7
[M+Na]+ 394.08972 193.2
[M-H]- 370.09322 186.8
[M+NH4]+ 389.13432 192.9
[M+K]+ 410.06366 186.2
[M+H-H2O]+ 354.09776 178.8
[M+HCOO]- 416.09870 196.0
[M+CH3COO]- 430.11435 204.6
[M+Na-2H]- 392.07517 183.2
[M]+ 371.09995 179.7
[M]- 371.10105 179.7
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.