CID 503551

((4s,2r,3r,5r,6r)-6-{[n-({[(3s,2r,5r)-3,4-bis(methylethoxy)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-2-yl]methyl}oxysulfonyl)carbamoyl]amino}-3,4,5-triphenylcarbonyloxy-2h-3,4,5,6-tetrahydropyran-2-yl)methyl benzoate

Structural Information

Molecular Formula
C50H52N4O18S
SMILES
CC(C)O[C@@H]1[C@H](O[C@H](C1OC(C)C)N2C=CC(=O)NC2=O)COS(=O)(=O)NC(=O)N[C@H]3[C@@H]([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)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C50H52N4O18S/c1-29(2)66-39-36(69-44(42(39)67-30(3)4)54-26-25-37(55)51-50(54)61)28-65-73(62,63)53-49(60)52-43-41(72-48(59)34-23-15-8-16-24-34)40(71-47(58)33-21-13-7-14-22-33)38(70-46(57)32-19-11-6-12-20-32)35(68-43)27-64-45(56)31-17-9-5-10-18-31/h5-26,29-30,35-36,38-44H,27-28H2,1-4H3,(H,51,55,61)(H2,52,53,60)/t35-,36-,38-,39-,40+,41-,42?,43-,44-/m1/s1
InChIKey
OFJMAMPGKXBKEJ-NZKPJBQSSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonylcarbamoylamino]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1028.2997 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.3070 298.1
[M+Na]+ 1051.2889 303.8
[M-H]- 1027.2924 303.1
[M+NH4]+ 1046.3335 302.2
[M+K]+ 1067.2629 292.3
[M+H-H2O]+ 1011.2970 279.5
[M+HCOO]- 1073.2979 302.4
[M+CH3COO]- 1087.3136 304.6
[M+Na-2H]- 1049.2744 318.7
[M]+ 1028.2992 332.6
[M]- 1028.3002 332.6
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.