CID 503540

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

Structural Information

Molecular Formula
C43H47N3O17S
SMILES
CC(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)C)N2C=CC(=O)NC2=O)COS(=O)(=O)NC(=O)O[C@H]3C[C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C43H47N3O17S/c1-25(2)57-36-32(60-38(37(36)58-26(3)4)46-21-20-33(47)44-42(46)51)24-56-64(53,54)45-43(52)62-34-22-30(61-40(49)28-16-10-6-11-17-28)35(63-41(50)29-18-12-7-13-19-29)31(59-34)23-55-39(48)27-14-8-5-9-15-27/h5-21,25-26,30-32,34-38H,22-24H2,1-4H3,(H,45,52)(H,44,47,51)/t30-,31-,32-,34+,35+,36-,37-,38-/m1/s1
InChIKey
PHCKBHQXMXVXKV-DKEIOATJSA-N
Compound name
[(2R,3S,4R,6S)-3,4-dibenzoyloxy-6-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.26263 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.26991 278.0
[M+Na]+ 932.25185 283.2
[M-H]- 908.25535 280.9
[M+NH4]+ 927.29645 281.2
[M+K]+ 948.22579 271.8
[M+H-H2O]+ 892.25989 260.8
[M+HCOO]- 954.26083 282.0
[M+CH3COO]- 968.27648 284.8
[M+Na-2H]- 930.23730 295.4
[M]+ 909.26208 306.3
[M]- 909.26318 306.3
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.