CID 75905627

(2s,3s,6r)-3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2h-pyran-2-carboxylic acid

Structural Information

Molecular Formula
C10H12N4O4
SMILES
C1=C[C@@H](O[C@@H]([C@H]1N)C(=O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)/t5-,7+,8-/m0/s1
InChIKey
BCIARWGCSQRQRH-ARDNSNSESA-N
Compound name
(2S,3S,6R)-3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

12
Patents

252.08586 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09314 155.9
[M+Na]+ 275.07508 163.8
[M-H]- 251.07858 159.1
[M+NH4]+ 270.11968 167.1
[M+K]+ 291.04902 161.7
[M+H-H2O]+ 235.08312 147.1
[M+HCOO]- 297.08406 174.5
[M+CH3COO]- 311.09971 196.0
[M+Na-2H]- 273.06053 158.9
[M]+ 252.08531 152.4
[M]- 252.08641 152.4
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.