CID 135434505

5,6-dihydroxy-2-[3-[2-(2-naphthyl)ethoxycarbonylamino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H17N3O6S
SMILES
C1=CC=C2C=C(C=CC2=C1)CCOC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H17N3O6S/c26-17-16(21(28)29)24-19(25-20(17)27)18-15(8-10-32-18)23-22(30)31-9-7-12-5-6-13-3-1-2-4-14(13)11-12/h1-6,8,10-11,26H,7,9H2,(H,23,30)(H,28,29)(H,24,25,27)
InChIKey
SDGNXHOKJGGORV-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-(2-naphthalen-2-ylethoxycarbonylamino)thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0838 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09108 201.2
[M+Na]+ 474.07302 208.8
[M-H]- 450.07652 206.7
[M+NH4]+ 469.11762 207.9
[M+K]+ 490.04696 202.6
[M+H-H2O]+ 434.08106 192.5
[M+HCOO]- 496.08200 214.6
[M+CH3COO]- 510.09765 209.1
[M+Na-2H]- 472.05847 201.8
[M]+ 451.08325 205.7
[M]- 451.08435 205.7
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.