CID 49768622

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

Structural Information

Molecular Formula
C22H23N3O6
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@@H]3[C@@H]([C@H](C(O3)O)O)OC4=CC=CC=C4
InChI
InChI=1S/C22H23N3O6/c1-14-18(23-24-25(14)12-15-8-4-2-5-9-15)21(27)29-13-17-20(19(26)22(28)31-17)30-16-10-6-3-7-11-16/h2-11,17,19-20,22,26,28H,12-13H2,1H3/t17-,19-,20+,22?/m1/s1
InChIKey
FPVVKZAFQIHYAV-VIXCBWPKSA-N
Compound name
[(2R,3R,4R)-4,5-dihydroxy-3-phenoxyoxolan-2-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.1587 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16598 196.8
[M+Na]+ 448.14792 202.5
[M-H]- 424.15142 204.8
[M+NH4]+ 443.19252 202.8
[M+K]+ 464.12186 199.7
[M+H-H2O]+ 408.15596 186.8
[M+HCOO]- 470.15690 212.1
[M+CH3COO]- 484.17255 220.2
[M+Na-2H]- 446.13337 193.3
[M]+ 425.15815 199.7
[M]- 425.15925 199.7
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.