CID 135434644

5,6-dihydroxy-2-[4-({[(2-methoxyphenyl)methyl]amino}carbonylamino)(3-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H16N4O6S
SMILES
COC1=CC=CC=C1CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O6S/c1-28-12-5-3-2-4-9(12)6-19-18(27)20-11-8-29-7-10(11)15-21-13(17(25)26)14(23)16(24)22-15/h2-5,7-8,23H,6H2,1H3,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
XMAUPAIWYCNXCM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(2-methoxyphenyl)methylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.07904 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08632 191.7
[M+Na]+ 439.06826 197.9
[M-H]- 415.07176 196.3
[M+NH4]+ 434.11286 198.6
[M+K]+ 455.04220 192.7
[M+H-H2O]+ 399.07630 182.9
[M+HCOO]- 461.07724 206.3
[M+CH3COO]- 475.09289 220.1
[M+Na-2H]- 437.05371 190.8
[M]+ 416.07849 193.8
[M]- 416.07959 193.8
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.