CID 135434504

5,6-dihydroxy-2-{3-[2-(4-phenylphenyl)acetylamino](2-thienyl)}pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H17N3O5S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O5S/c27-17(12-13-6-8-15(9-7-13)14-4-2-1-3-5-14)24-16-10-11-32-20(16)21-25-18(23(30)31)19(28)22(29)26-21/h1-11,28H,12H2,(H,24,27)(H,30,31)(H,25,26,29)
InChIKey
UMKBGWKPGGTIRL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(4-phenylphenyl)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.0889 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09618 202.1
[M+Na]+ 470.07812 208.7
[M-H]- 446.08162 209.6
[M+NH4]+ 465.12272 207.6
[M+K]+ 486.05206 201.5
[M+H-H2O]+ 430.08616 192.7
[M+HCOO]- 492.08710 215.3
[M+CH3COO]- 506.10275 209.6
[M+Na-2H]- 468.06357 200.2
[M]+ 447.08835 202.9
[M]- 447.08945 202.9
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.