CID 135434493

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

Structural Information

Molecular Formula
C17H14N4O5S2
SMILES
C1=CN=CC=C1CSCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N4O5S2/c22-11(8-27-7-9-1-4-18-5-2-9)19-10-3-6-28-14(10)15-20-12(17(25)26)13(23)16(24)21-15/h1-6,23H,7-8H2,(H,19,22)(H,25,26)(H,20,21,24)
InChIKey
QFBBWXQSOQWYLL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.04056 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04784 189.5
[M+Na]+ 441.02978 196.8
[M-H]- 417.03328 192.1
[M+NH4]+ 436.07438 195.6
[M+K]+ 457.00372 189.0
[M+H-H2O]+ 401.03782 181.8
[M+HCOO]- 463.03876 197.0
[M+CH3COO]- 477.05441 215.4
[M+Na-2H]- 439.01523 187.9
[M]+ 418.04001 191.7
[M]- 418.04111 191.7
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.