CID 5746502

Barbituric acid, 1,3-bis(2-carboxyethyl)-5-(p-hydroxybenzylidene)-, dipotassium salt

Structural Information

Molecular Formula
C17H16N2O8
SMILES
C1=CC(=CC=C1C=C2C(=O)N(C(=O)N(C2=O)CCC(=O)O)CCC(=O)O)O
InChI
InChI=1S/C17H16N2O8/c20-11-3-1-10(2-4-11)9-12-15(25)18(7-5-13(21)22)17(27)19(16(12)26)8-6-14(23)24/h1-4,9,20H,5-8H2,(H,21,22)(H,23,24)
InChIKey
WRSALRXVKKWNEX-UHFFFAOYSA-N
Compound name
3-[3-(2-carboxyethyl)-5-[(4-hydroxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.09067 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09795 180.6
[M+Na]+ 399.07989 186.8
[M-H]- 375.08339 180.6
[M+NH4]+ 394.12449 187.3
[M+K]+ 415.05383 183.1
[M+H-H2O]+ 359.08793 172.2
[M+HCOO]- 421.08887 192.9
[M+CH3COO]- 435.10452 212.6
[M+Na-2H]- 397.06534 177.3
[M]+ 376.09012 180.4
[M]- 376.09122 180.4
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.