CID 503548

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

Structural Information

Molecular Formula
C46H41N3O19S
SMILES
CC(=O)O[C@H]1C[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/C46H41N3O19S/c1-27(50)62-32-24-36(49-23-22-35(51)47-45(49)56)63-33(32)26-61-69(58,59)48-46(57)68-44-39(67-43(55)31-20-12-5-13-21-31)38(66-42(54)30-18-10-4-11-19-30)37(65-41(53)29-16-8-3-9-17-29)34(64-44)25-60-40(52)28-14-6-2-7-15-28/h2-23,32-34,36-39,44H,24-26H2,1H3,(H,48,57)(H,47,51,56)/t32-,33+,34+,36+,37+,38-,39+,44+/m0/s1
InChIKey
ZRMHZRVAVBPQBI-YTRIXNENSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(2R,3S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

971.2055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.21278 282.8
[M+Na]+ 994.19472 288.3
[M-H]- 970.19822 286.9
[M+NH4]+ 989.23932 286.4
[M+K]+ 1010.1687 276.7
[M+H-H2O]+ 954.20276 264.7
[M+HCOO]- 1016.2037 287.0
[M+CH3COO]- 1030.2194 289.6
[M+Na-2H]- 992.18017 299.4
[M]+ 971.20495 312.9
[M]- 971.20605 312.9
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.