CID 135434712

2-[4-(2-amino-2-phenylacetylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N4O5S
SMILES
C1=CC=C(C=C1)C(C(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)N
InChI
InChI=1S/C17H14N4O5S/c18-11(8-4-2-1-3-5-8)15(23)19-10-7-27-6-9(10)14-20-12(17(25)26)13(22)16(24)21-14/h1-7,11,22H,18H2,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
JLRKMFLJOSDCJS-UHFFFAOYSA-N
Compound name
2-[4-[(2-amino-2-phenylacetyl)amino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.06848 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07576 184.7
[M+Na]+ 409.05770 190.6
[M-H]- 385.06120 188.7
[M+NH4]+ 404.10230 192.3
[M+K]+ 425.03164 185.1
[M+H-H2O]+ 369.06574 176.4
[M+HCOO]- 431.06668 198.0
[M+CH3COO]- 445.08233 214.7
[M+Na-2H]- 407.04315 182.8
[M]+ 386.06793 183.4
[M]- 386.06903 183.4
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.