CID 135434402

2-(3-{[((1r)-1-phenylethyl)amino]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H16N4O5S
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N4O5S/c1-9(10-5-3-2-4-6-10)19-18(27)20-11-7-8-28-14(11)15-21-12(17(25)26)13(23)16(24)22-15/h2-9,23H,1H3,(H,25,26)(H2,19,20,27)(H,21,22,24)/t9-/m1/s1
InChIKey
PCLUKLCCSCJTFA-SECBINFHSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[(1R)-1-phenylethyl]carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.08414 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09142 188.9
[M+Na]+ 423.07336 194.4
[M-H]- 399.07686 193.3
[M+NH4]+ 418.11796 196.3
[M+K]+ 439.04730 189.0
[M+H-H2O]+ 383.08140 180.4
[M+HCOO]- 445.08234 202.5
[M+CH3COO]- 459.09799 217.3
[M+Na-2H]- 421.05881 187.5
[M]+ 400.08359 188.8
[M]- 400.08469 188.8
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.