CID 3006673

1-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-imidazole-4,5-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C12H16N2O7
SMILES
COC(=O)C1=C(N(C=N1)[C@@H]2C[C@H]([C@@H](O2)CO)O)C(=O)OC
InChI
InChI=1S/C12H16N2O7/c1-19-11(17)9-10(12(18)20-2)14(5-13-9)8-3-6(16)7(4-15)21-8/h5-8,15-16H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
InChIKey
NKCJIQBOEWQRMB-CSMHCCOUSA-N
Compound name
dimethyl 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09576 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10304 163.3
[M+Na]+ 323.08498 170.2
[M-H]- 299.08848 166.3
[M+NH4]+ 318.12958 176.6
[M+K]+ 339.05892 170.8
[M+H-H2O]+ 283.09302 156.9
[M+HCOO]- 345.09396 180.1
[M+CH3COO]- 359.10961 196.2
[M+Na-2H]- 321.07043 161.0
[M]+ 300.09521 167.1
[M]- 300.09631 167.1
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.