CID 6479227

[(3e,5e)-4-oxo-3,5-bis(3,4,5-trihydroxybenzylidene)-1-piperidinyl]acetic acid

Structural Information

Molecular Formula
C21H19NO9
SMILES
C\1N(C/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C1=C/C3=CC(=C(C(=C3)O)O)O)CC(=O)O
InChI
InChI=1S/C21H19NO9/c23-14-3-10(4-15(24)20(14)30)1-12-7-22(9-18(27)28)8-13(19(12)29)2-11-5-16(25)21(31)17(26)6-11/h1-6,23-26,30-31H,7-9H2,(H,27,28)/b12-1+,13-2+
InChIKey
UEFYGXDMHWNTQW-JMTNVAGSSA-N
Compound name
2-[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trihydroxyphenyl)methylidene]piperidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.106 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11328 197.8
[M+Na]+ 452.09522 203.3
[M-H]- 428.09872 197.8
[M+NH4]+ 447.13982 201.2
[M+K]+ 468.06916 198.2
[M+H-H2O]+ 412.10326 189.4
[M+HCOO]- 474.10420 205.7
[M+CH3COO]- 488.11985 217.8
[M+Na-2H]- 450.08067 192.1
[M]+ 429.10545 193.5
[M]- 429.10655 193.5
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.