CID 135434552

5,6-dihydroxy-2-[3-[[2-(2-oxo-4-phenyl-pyrrolidin-1-yl)acetyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H18N4O6S
SMILES
C1C(CN(C1=O)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H18N4O6S/c26-14(10-25-9-12(8-15(25)27)11-4-2-1-3-5-11)22-13-6-7-32-18(13)19-23-16(21(30)31)17(28)20(29)24-19/h1-7,12,28H,8-10H2,(H,22,26)(H,30,31)(H,23,24,29)
InChIKey
CDNCCHKPJSQCRI-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10198 201.9
[M+Na]+ 477.08392 208.0
[M-H]- 453.08742 208.9
[M+NH4]+ 472.12852 207.9
[M+K]+ 493.05786 202.4
[M+H-H2O]+ 437.09196 193.9
[M+HCOO]- 499.09290 213.1
[M+CH3COO]- 513.10855 224.5
[M+Na-2H]- 475.06937 196.3
[M]+ 454.09415 202.2
[M]- 454.09525 202.2
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.