CID 49768619

1-benzyl-5-methyl-1h-[1,2,3]triazole-4-carboxylic acid 5-beta-d-ribofuranose ester

Structural Information

Molecular Formula
C16H19N3O6
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@@H]3[C@H]([C@H](C(O3)O)O)O
InChI
InChI=1S/C16H19N3O6/c1-9-12(17-18-19(9)7-10-5-3-2-4-6-10)15(22)24-8-11-13(20)14(21)16(23)25-11/h2-6,11,13-14,16,20-21,23H,7-8H2,1H3/t11-,13-,14-,16?/m1/s1
InChIKey
DHBVKYIREDDFJL-FLYGSYRRSA-N
Compound name
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.12738 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13466 177.9
[M+Na]+ 372.11660 184.8
[M-H]- 348.12010 181.8
[M+NH4]+ 367.16120 187.1
[M+K]+ 388.09054 182.6
[M+H-H2O]+ 332.12464 169.8
[M+HCOO]- 394.12558 192.6
[M+CH3COO]- 408.14123 204.3
[M+Na-2H]- 370.10205 175.0
[M]+ 349.12683 179.7
[M]- 349.12793 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.