CID 135434598

5,6-dihydroxy-2-[3-[[3-(hydroxymethyl)phenyl]methylcarbamoylamino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H16N4O6S
SMILES
C1=CC(=CC(=C1)CO)CNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O6S/c23-8-10-3-1-2-9(6-10)7-19-18(28)20-11-4-5-29-14(11)15-21-12(17(26)27)13(24)16(25)22-15/h1-6,23-24H,7-8H2,(H,26,27)(H2,19,20,28)(H,21,22,25)
InChIKey
JAAPXUGHXINCLS-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[3-(hydroxymethyl)phenyl]methylcarbamoylamino]thiophen-2-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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08632 191.2
[M+Na]+ 439.06826 196.9
[M-H]- 415.07176 194.4
[M+NH4]+ 434.11286 197.4
[M+K]+ 455.04220 191.0
[M+H-H2O]+ 399.07630 182.7
[M+HCOO]- 461.07724 204.4
[M+CH3COO]- 475.09289 218.3
[M+Na-2H]- 437.05371 190.1
[M]+ 416.07849 191.6
[M]- 416.07959 191.6
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.