CID 135434438

2-[3-((2r)-2-phenylpropanoylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H15N3O5S
SMILES
C[C@H](C1=CC=CC=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O5S/c1-9(10-5-3-2-4-6-10)16(23)19-11-7-8-27-14(11)15-20-12(18(25)26)13(22)17(24)21-15/h2-9,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24)/t9-/m1/s1
InChIKey
UIPFDHNSFQXZNP-SECBINFHSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[(2R)-2-phenylpropanoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.07324 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08052 186.1
[M+Na]+ 408.06246 192.5
[M-H]- 384.06596 190.5
[M+NH4]+ 403.10706 194.4
[M+K]+ 424.03640 187.0
[M+H-H2O]+ 368.07050 177.9
[M+HCOO]- 430.07144 198.6
[M+CH3COO]- 444.08709 212.4
[M+Na-2H]- 406.04791 183.6
[M]+ 385.07269 186.7
[M]- 385.07379 186.7
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.