CID 135434392

5,6-dihydroxy-2-[2-(2-naphthylsulfonylamino)-3-(thiophene-2-carbonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H18N4O7S2
SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NC3=C(C=CC=C3NC(=O)C4=CC=CS4)C5=NC(=C(C(=O)N5)O)C(=O)O
InChI
InChI=1S/C26H18N4O7S2/c31-22-21(26(34)35)28-23(29-25(22)33)17-7-3-8-18(27-24(32)19-9-4-12-38-19)20(17)30-39(36,37)16-11-10-14-5-1-2-6-15(14)13-16/h1-13,30-31H,(H,27,32)(H,34,35)(H,28,29,33)
InChIKey
PYMOVEVKYBBCRI-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-(naphthalen-2-ylsulfonylamino)-3-(thiophene-2-carbonylamino)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.0617 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.06898 222.5
[M+Na]+ 585.05092 228.8
[M-H]- 561.05442 230.2
[M+NH4]+ 580.09552 223.8
[M+K]+ 601.02486 221.8
[M+H-H2O]+ 545.05896 214.4
[M+HCOO]- 607.05990 230.5
[M+CH3COO]- 621.07555 227.9
[M+Na-2H]- 583.03637 226.9
[M]+ 562.06115 226.0
[M]- 562.06225 226.0
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.