CID 503552

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

Structural Information

Molecular Formula
C51H62N4O14S
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)NC[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/C51H62N4O14S/c1-34(2)66-46-42(69-49(48(46)67-35(3)4)55-26-25-43(56)53-51(55)58)33-65-70(59,60)54-50(57)52-27-40-44(62-29-37-19-11-6-12-20-37)47(64-31-39-23-15-8-16-24-39)45(63-30-38-21-13-7-14-22-38)41(68-40)32-61-28-36-17-9-5-10-18-36/h5-26,34-35,40-42,44-49H,27-33H2,1-4H3,(H2,52,54,57)(H,53,56,58)/t40-,41-,42-,44+,45-,46-,47-,48?,49-/m1/s1
InChIKey
XZFUQTPIHQUUFD-YCVOIEMXSA-N
Compound name
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methyl N-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylcarbamoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

986.3983 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.40558 301.3
[M+Na]+ 1009.3875 309.4
[M-H]- 985.39102 302.8
[M+NH4]+ 1004.4321 305.1
[M+K]+ 1025.3615 298.2
[M+H-H2O]+ 969.39556 283.4
[M+HCOO]- 1031.3965 305.3
[M+CH3COO]- 1045.4122 307.5
[M+Na-2H]- 1007.3730 319.5
[M]+ 986.39775 332.1
[M]- 986.39885 332.1
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.