CID 480120

[(2r,3r,4r,5r)-3,4-dibenzoyloxy-5-(5-methylsulfanyl-1,1,3-trioxo-4h-1,2,4,6-thiatriazin-2-yl)tetrahydrofuran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C29H25N3O10S2
SMILES
CSC1=NS(=O)(=O)N(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H25N3O10S2/c1-43-28-30-29(36)32(44(37,38)31-28)24-23(42-27(35)20-15-9-4-10-16-20)22(41-26(34)19-13-7-3-8-14-19)21(40-24)17-39-25(33)18-11-5-2-6-12-18/h2-16,21-24H,17H2,1H3,(H,30,31,36)/t21-,22-,23-,24-/m1/s1
InChIKey
RWWWGMNSLMQYGO-MOUTVQLLSA-N
Compound name
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methylsulfanyl-1,1,3-trioxo-4H-1,2,4,6-thiatriazin-2-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.09814 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.10542 238.2
[M+Na]+ 662.08736 241.2
[M-H]- 638.09086 248.1
[M+NH4]+ 657.13196 235.8
[M+K]+ 678.06130 239.1
[M+H-H2O]+ 622.09540 228.9
[M+HCOO]- 684.09634 240.8
[M+CH3COO]- 698.11199 253.7
[M+Na-2H]- 660.07281 235.5
[M]+ 639.09759 243.6
[M]- 639.09869 243.6
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.