CID 503550

[(2r,3r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-diisopropoxy-tetrahydrofuran-2-yl]methyl n-[[(2s,3r,4s,5r,6r)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl]carbamoyl]sulfamate

Structural Information

Molecular Formula
C50H60N4O14S
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)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C50H60N4O14S/c1-33(2)65-43-40(68-48(46(43)66-34(3)4)54-26-25-41(55)51-50(54)57)32-64-69(58,59)53-49(56)52-47-45(63-30-38-23-15-8-16-24-38)44(62-29-37-21-13-7-14-22-37)42(61-28-36-19-11-6-12-20-36)39(67-47)31-60-27-35-17-9-5-10-18-35/h5-26,33-34,39-40,42-48H,27-32H2,1-4H3,(H,51,55,57)(H2,52,53,56)/t39-,40-,42-,43-,44+,45-,46?,47+,48-/m1/s1
InChIKey
AZQZTBVBFDCHAI-KGMNMBELSA-N
Compound name
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methyl N-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

972.3827 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.38998 298.8
[M+Na]+ 995.37192 306.9
[M-H]- 971.37542 300.3
[M+NH4]+ 990.41652 302.6
[M+K]+ 1011.3459 295.8
[M+H-H2O]+ 955.37996 281.0
[M+HCOO]- 1017.3809 302.9
[M+CH3COO]- 1031.3966 305.1
[M+Na-2H]- 993.35737 316.9
[M]+ 972.38215 329.6
[M]- 972.38325 329.6
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.