CID 135434370

2-(3-{[n-(2h,3h-benzo[e]1,4-dioxan-6-ylethyl)carbamoyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H20N4O7
SMILES
CC(C1=CC2=C(C=C1)OCCO2)NC(=O)NC3=CC=CC(=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H20N4O7/c1-11(12-5-6-15-16(10-12)33-8-7-32-15)23-22(31)24-14-4-2-3-13(9-14)19-25-17(21(29)30)18(27)20(28)26-19/h2-6,9-11,27H,7-8H2,1H3,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
CZCFDXGHXBYKFX-UHFFFAOYSA-N
Compound name
2-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14048 205.4
[M+Na]+ 475.12242 209.3
[M-H]- 451.12592 210.9
[M+NH4]+ 470.16702 205.9
[M+K]+ 491.09636 207.7
[M+H-H2O]+ 435.13046 194.0
[M+HCOO]- 497.13140 216.6
[M+CH3COO]- 511.14705 232.8
[M+Na-2H]- 473.10787 207.6
[M]+ 452.13265 204.0
[M]- 452.13375 204.0
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.