CID 503248

Chembl1159509

Structural Information

Molecular Formula
C50H59N3O15S
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]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/C50H59N3O15S/c1-33(2)64-43-40(66-47(45(43)65-34(3)4)53-26-25-41(54)51-49(53)55)32-63-69(57,58)52-50(56)68-48-46(62-30-38-23-15-8-16-24-38)44(61-29-37-21-13-7-14-22-37)42(60-28-36-19-11-6-12-20-36)39(67-48)31-59-27-35-17-9-5-10-18-35/h5-26,33-34,39-40,42-48H,27-32H2,1-4H3,(H,52,56)(H,51,54,55)/t39-,40-,42-,43-,44+,45-,46-,47-,48-/m1/s1
InChIKey
BOSHOIVKPSVJEW-SPQLNONLSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

973.3667 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.37398 294.9
[M+Na]+ 996.35592 303.2
[M-H]- 972.35942 296.6
[M+NH4]+ 991.40052 298.7
[M+K]+ 1012.3299 290.7
[M+H-H2O]+ 956.36396 277.5
[M+HCOO]- 1018.3649 299.1
[M+CH3COO]- 1032.3806 301.4
[M+Na-2H]- 994.34137 311.2
[M]+ 973.36615 323.7
[M]- 973.36725 323.7
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.