CID 510977

[(2r,3s,4r,5r)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-fluorosulfonylbenzoate

Structural Information

Molecular Formula
C15H15FN4O8S
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=N3)C(=O)N)O)O)S(=O)(=O)F
InChI
InChI=1S/C15H15FN4O8S/c16-29(25,26)8-3-1-7(2-4-8)15(24)27-5-9-10(21)11(22)14(28-9)20-6-18-13(19-20)12(17)23/h1-4,6,9-11,14,21-22H,5H2,(H2,17,23)/t9-,10-,11-,14-/m1/s1
InChIKey
XTWNUHOTYCQGQG-ZHSDAYTOSA-N
Compound name
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.05945 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06673 190.4
[M+Na]+ 453.04867 197.1
[M-H]- 429.05217 194.4
[M+NH4]+ 448.09327 196.5
[M+K]+ 469.02261 195.6
[M+H-H2O]+ 413.05671 183.0
[M+HCOO]- 475.05765 199.9
[M+CH3COO]- 489.07330 219.1
[M+Na-2H]- 451.03412 187.3
[M]+ 430.05890 193.1
[M]- 430.06000 193.1
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.