CID 135434239

5,6-dihydroxy-2-[2-({[(2-phenylphenyl)methyl]amino}carbonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C25H20N4O5
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2CNC(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H20N4O5/c30-21-20(24(32)33)28-22(29-23(21)31)18-12-6-7-13-19(18)27-25(34)26-14-16-10-4-5-11-17(16)15-8-2-1-3-9-15/h1-13,30H,14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKey
ACIFYZYQBRQMGI-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[(2-phenylphenyl)methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.14337 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.15065 206.5
[M+Na]+ 479.13259 211.1
[M-H]- 455.13609 213.2
[M+NH4]+ 474.17719 208.4
[M+K]+ 495.10653 204.6
[M+H-H2O]+ 439.14063 194.2
[M+HCOO]- 501.14157 223.5
[M+CH3COO]- 515.15722 231.8
[M+Na-2H]- 477.11804 208.6
[M]+ 456.14282 203.6
[M]- 456.14392 203.6
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.