CID 135434773

3-[n-(2-{4-[4,5-dihydroxy-6-(methoxycarbonyl)pyrimidin-2-yl]phenyl}-3-thienyl)carbamoyl]propanoic acid

Structural Information

Molecular Formula
C20H17N3O7S
SMILES
COC(=O)C1=C(C(=O)NC(=N1)C2=CC=C(C=C2)C3=C(C=CS3)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C20H17N3O7S/c1-30-20(29)15-16(27)19(28)23-18(22-15)11-4-2-10(3-5-11)17-12(8-9-31-17)21-13(24)6-7-14(25)26/h2-5,8-9,27H,6-7H2,1H3,(H,21,24)(H,25,26)(H,22,23,28)
InChIKey
ODFKJGRPSVWWRU-UHFFFAOYSA-N
Compound name
4-[[2-[4-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)phenyl]thiophen-3-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.07874 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.08602 199.2
[M+Na]+ 466.06796 204.9
[M-H]- 442.07146 203.5
[M+NH4]+ 461.11256 204.9
[M+K]+ 482.04190 200.2
[M+H-H2O]+ 426.07600 190.5
[M+HCOO]- 488.07694 211.5
[M+CH3COO]- 502.09259 223.0
[M+Na-2H]- 464.05341 195.7
[M]+ 443.07819 202.7
[M]- 443.07929 202.7
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.