CID 135434521

2-[3-[(4-benzyloxythiophene-2-carbonyl)amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H15N3O6S2
SMILES
C1=CC=C(C=C1)COC2=CSC(=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C21H15N3O6S2/c25-16-15(21(28)29)23-18(24-20(16)27)17-13(6-7-31-17)22-19(26)14-8-12(10-32-14)30-9-11-4-2-1-3-5-11/h1-8,10,25H,9H2,(H,22,26)(H,28,29)(H,23,24,27)
InChIKey
FVHISMIBPMBMQC-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4-phenylmethoxythiophene-2-carbonyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.04022 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.04750 203.5
[M+Na]+ 492.02944 211.7
[M-H]- 468.03294 211.9
[M+NH4]+ 487.07404 210.7
[M+K]+ 508.00338 205.0
[M+H-H2O]+ 452.03748 196.8
[M+HCOO]- 514.03842 214.9
[M+CH3COO]- 528.05407 211.7
[M+Na-2H]- 490.01489 200.7
[M]+ 469.03967 208.6
[M]- 469.04077 208.6
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.