CID 135434579

2-[3-[[2-(4-benzyl-1-piperidyl)acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H24N4O5S
SMILES
C1CN(CCC1CC2=CC=CC=C2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H24N4O5S/c28-17(13-27-9-6-15(7-10-27)12-14-4-2-1-3-5-14)24-16-8-11-33-20(16)21-25-18(23(31)32)19(29)22(30)26-21/h1-5,8,11,15,29H,6-7,9-10,12-13H2,(H,24,28)(H,31,32)(H,25,26,30)
InChIKey
IKJAACRZJVZXCA-UHFFFAOYSA-N
Compound name
2-[3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.14673 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15401 206.4
[M+Na]+ 491.13595 210.1
[M-H]- 467.13945 211.4
[M+NH4]+ 486.18055 209.5
[M+K]+ 507.10989 203.2
[M+H-H2O]+ 451.14399 196.6
[M+HCOO]- 513.14493 214.2
[M+CH3COO]- 527.16058 211.8
[M+Na-2H]- 489.12140 202.2
[M]+ 468.14618 203.7
[M]- 468.14728 203.7
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.