CID 135434582

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

Structural Information

Molecular Formula
C14H16N4O5S
SMILES
CC(C)[C@@H](C(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)N
InChI
InChI=1S/C14H16N4O5S/c1-5(2)7(15)12(20)16-6-3-4-24-10(6)11-17-8(14(22)23)9(19)13(21)18-11/h3-5,7,19H,15H2,1-2H3,(H,16,20)(H,22,23)(H,17,18,21)/t7-/m0/s1
InChIKey
QUONQSAAIJTJBF-ZETCQYMHSA-N
Compound name
2-[3-[[(2S)-2-amino-3-methylbutanoyl]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

352.08414 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09142 178.0
[M+Na]+ 375.07336 183.6
[M-H]- 351.07686 178.8
[M+NH4]+ 370.11796 187.4
[M+K]+ 391.04730 179.6
[M+H-H2O]+ 335.08140 170.6
[M+HCOO]- 397.08234 189.7
[M+CH3COO]- 411.09799 210.5
[M+Na-2H]- 373.05881 173.6
[M]+ 352.08359 177.4
[M]- 352.08469 177.4
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.