CID 135434515

5,6-dihydroxy-2-[3-[(2-methoxy-2-phenyl-ethoxy)carbonylamino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H17N3O7S
SMILES
COC(COC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C19H17N3O7S/c1-28-12(10-5-3-2-4-6-10)9-29-19(27)20-11-7-8-30-15(11)16-21-13(18(25)26)14(23)17(24)22-16/h2-8,12,23H,9H2,1H3,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
NYIUPQYMUCKBDZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-methoxy-2-phenylethoxy)carbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.07874 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08602 194.8
[M+Na]+ 454.06796 200.0
[M-H]- 430.07146 199.0
[M+NH4]+ 449.11256 200.9
[M+K]+ 470.04190 196.0
[M+H-H2O]+ 414.07600 186.1
[M+HCOO]- 476.07694 207.4
[M+CH3COO]- 490.09259 219.4
[M+Na-2H]- 452.05341 192.6
[M]+ 431.07819 198.4
[M]- 431.07929 198.4
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.