CID 135434541

5,6-dihydroxy-2-[3-({4-[(methylethyl)sulfonyl](2-thienyl)}carbonylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H15N3O7S3
SMILES
CC(C)S(=O)(=O)C1=CSC(=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H15N3O7S3/c1-7(2)30(26,27)8-5-10(29-6-8)15(22)18-9-3-4-28-13(9)14-19-11(17(24)25)12(21)16(23)20-14/h3-7,21H,1-2H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
JRBRCJJCNXBUPA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4-propan-2-ylsulfonylthiophene-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

469.0072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.01448 204.2
[M+Na]+ 491.99642 211.7
[M-H]- 467.99992 208.3
[M+NH4]+ 487.04102 211.3
[M+K]+ 507.97036 204.8
[M+H-H2O]+ 452.00446 199.5
[M+HCOO]- 514.00540 207.6
[M+CH3COO]- 528.02105 222.5
[M+Na-2H]- 489.98187 202.2
[M]+ 469.00665 208.5
[M]- 469.00775 208.5
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.