CID 5274331

[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxysulfonylcarbamoyloxy]tetrahydropyran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C44H39N3O17S
SMILES
C1C[C@@H](O[C@@H]1COS(=O)(=O)NC(=O)O[C@@H]2[C@@H]([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)OC(=O)C6=CC=CC=C6)N7C=CC(=O)NC7=O
InChI
InChI=1S/C44H39N3O17S/c48-33-23-24-47(43(53)45-33)34-22-21-31(59-34)25-58-65(55,56)46-44(54)64-42-37(63-41(52)30-19-11-4-12-20-30)36(62-40(51)29-17-9-3-10-18-29)35(61-39(50)28-15-7-2-8-16-28)32(60-42)26-57-38(49)27-13-5-1-6-14-27/h1-20,23-24,31-32,34-37,42H,21-22,25-26H2,(H,46,54)(H,45,48,53)/t31-,32+,34+,35+,36-,37+,42+/m0/s1
InChIKey
ZHQWMJCKHPQLFV-IORBWLLHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.2 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.20728 276.1
[M+Na]+ 936.18922 282.2
[M-H]- 912.19272 279.0
[M+NH4]+ 931.23382 279.6
[M+K]+ 952.16316 271.2
[M+H-H2O]+ 896.19726 257.7
[M+HCOO]- 958.19820 280.4
[M+CH3COO]- 972.21385 283.1
[M+Na-2H]- 934.17467 291.5
[M]+ 913.19945 305.7
[M]- 913.20055 305.7
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.