CID 135434478

5,6-dihydroxy-2-[3-[[2-(5-methyl-2-phenyl-oxazol-4-yl)acetyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H16N4O6S
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C21H16N4O6S/c1-10-13(23-20(31-10)11-5-3-2-4-6-11)9-14(26)22-12-7-8-32-17(12)18-24-15(21(29)30)16(27)19(28)25-18/h2-8,27H,9H2,1H3,(H,22,26)(H,29,30)(H,24,25,28)
InChIKey
OHMAXIBUYVPIFF-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.07904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.08632 202.2
[M+Na]+ 475.06826 211.2
[M-H]- 451.07176 211.2
[M+NH4]+ 470.11286 207.3
[M+K]+ 491.04220 206.4
[M+H-H2O]+ 435.07630 194.2
[M+HCOO]- 497.07724 216.5
[M+CH3COO]- 511.09289 211.0
[M+Na-2H]- 473.05371 199.0
[M]+ 452.07849 207.6
[M]- 452.07959 207.6
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.