CID 135434558

2-[3-[[2-(cyclopentylamino)-2-phenyl-acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
C1CCC(C1)NC(C2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H22N4O5S/c27-17-16(22(30)31)25-19(26-21(17)29)18-14(10-11-32-18)24-20(28)15(12-6-2-1-3-7-12)23-13-8-4-5-9-13/h1-3,6-7,10-11,13,15,23,27H,4-5,8-9H2,(H,24,28)(H,30,31)(H,25,26,29)
InChIKey
XDDZYOJONUDEQN-UHFFFAOYSA-N
Compound name
2-[3-[[2-(cyclopentylamino)-2-phenylacetyl]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

454.1311 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 200.5
[M+Na]+ 477.12032 203.3
[M-H]- 453.12382 207.7
[M+NH4]+ 472.16492 207.1
[M+K]+ 493.09426 198.3
[M+H-H2O]+ 437.12836 192.4
[M+HCOO]- 499.12930 212.4
[M+CH3COO]- 513.14495 226.6
[M+Na-2H]- 475.10577 196.0
[M]+ 454.13055 198.1
[M]- 454.13165 198.1
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.