CID 460365

[(2s,5r)-5-(4-amino-1-benzyl-2,2-dioxo-imidazo[4,5-c][1,2,6]thiadiazin-7-yl)-1,3-oxathiolan-2-yl]methanol

Structural Information

Molecular Formula
C15H17N5O4S2
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=NC3=C2N(S(=O)(=O)N=C3N)CC4=CC=CC=C4
InChI
InChI=1S/C15H17N5O4S2/c16-14-13-15(19(9-17-13)11-8-25-12(7-21)24-11)20(26(22,23)18-14)6-10-4-2-1-3-5-10/h1-5,9,11-12,21H,6-8H2,(H2,16,18)/t11-,12+/m1/s1
InChIKey
FMEIGADQJMPZKI-NEPJUHHUSA-N
Compound name
[(2S,5R)-5-(4-amino-1-benzyl-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-7-yl)-1,3-oxathiolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0722 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07948 182.6
[M+Na]+ 418.06142 193.6
[M-H]- 394.06492 188.1
[M+NH4]+ 413.10602 193.9
[M+K]+ 434.03536 188.7
[M+H-H2O]+ 378.06946 177.1
[M+HCOO]- 440.07040 190.0
[M+CH3COO]- 454.08605 192.1
[M+Na-2H]- 416.04687 181.9
[M]+ 395.07165 185.8
[M]- 395.07275 185.8
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.