CID 135434554

5,6-dihydroxy-2-[3-[(4-phenylbenzoyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H15N3O5S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H15N3O5S/c26-17-16(22(29)30)24-19(25-21(17)28)18-15(10-11-31-18)23-20(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
MJSTVSVFYMVKIH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4-phenylbenzoyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.07324 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08052 198.1
[M+Na]+ 456.06246 205.2
[M-H]- 432.06596 205.8
[M+NH4]+ 451.10706 204.2
[M+K]+ 472.03640 198.2
[M+H-H2O]+ 416.07050 188.9
[M+HCOO]- 478.07144 211.6
[M+CH3COO]- 492.08709 206.1
[M+Na-2H]- 454.04791 196.7
[M]+ 433.07269 198.6
[M]- 433.07379 198.6
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.