CID 135434443

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

Structural Information

Molecular Formula
C20H17N3O5S
SMILES
C1CC2=CC=CC=C2CC1C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H17N3O5S/c24-15-14(20(27)28)22-17(23-19(15)26)16-13(7-8-29-16)21-18(25)12-6-5-10-3-1-2-4-11(10)9-12/h1-4,7-8,12,24H,5-6,9H2,(H,21,25)(H,27,28)(H,22,23,26)
InChIKey
FRJYUYYJLAJLGW-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0889 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09618 191.2
[M+Na]+ 434.07812 197.3
[M-H]- 410.08162 195.8
[M+NH4]+ 429.12272 199.4
[M+K]+ 450.05206 191.1
[M+H-H2O]+ 394.08616 183.3
[M+HCOO]- 456.08710 201.0
[M+CH3COO]- 470.10275 198.7
[M+Na-2H]- 432.06357 189.9
[M]+ 411.08835 190.0
[M]- 411.08945 190.0
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.