CID 135434466

Chembl203383

Structural Information

Molecular Formula
C18H15N3O5S
SMILES
C1=CC=C(C=C1)CCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O5S/c22-12(7-6-10-4-2-1-3-5-10)19-11-8-9-27-15(11)16-20-13(18(25)26)14(23)17(24)21-16/h1-5,8-9,23H,6-7H2,(H,19,22)(H,25,26)(H,20,21,24)
InChIKey
ZLOSBJRPAGSRKF-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(3-phenylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.07324 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08052 186.2
[M+Na]+ 408.06246 193.0
[M-H]- 384.06596 190.5
[M+NH4]+ 403.10706 194.6
[M+K]+ 424.03640 186.8
[M+H-H2O]+ 368.07050 177.8
[M+HCOO]- 430.07144 199.8
[M+CH3COO]- 444.08709 211.4
[M+Na-2H]- 406.04791 184.6
[M]+ 385.07269 187.3
[M]- 385.07379 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.