CID 135434378

2-[3-({[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino}carbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C28H26N4O7
SMILES
COC1=C(C=C(C=C1)C(CC2=CC=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NC(=C(C(=O)N4)O)C(=O)O)OC
InChI
InChI=1S/C28H26N4O7/c1-38-21-12-11-17(15-22(21)39-2)20(13-16-7-4-3-5-8-16)30-28(37)29-19-10-6-9-18(14-19)25-31-23(27(35)36)24(33)26(34)32-25/h3-12,14-15,20,33H,13H2,1-2H3,(H,35,36)(H2,29,30,37)(H,31,32,34)
InChIKey
MOHSRLPMBJFQKT-UHFFFAOYSA-N
Compound name
2-[3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1802 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18748 223.3
[M+Na]+ 553.16942 226.1
[M-H]- 529.17292 229.8
[M+NH4]+ 548.21402 221.9
[M+K]+ 569.14336 222.1
[M+H-H2O]+ 513.17746 210.2
[M+HCOO]- 575.17840 238.4
[M+CH3COO]- 589.19405 247.5
[M+Na-2H]- 551.15487 222.6
[M]+ 530.17965 223.8
[M]- 530.18075 223.8
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.