CID 503249

Chembl2303760

Structural Information

Molecular Formula
C30H43N3O19S
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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H43N3O19S/c1-13(2)45-23-20(50-27(25(23)46-14(3)4)33-10-9-21(38)31-29(33)39)12-44-53(41,42)32-30(40)52-28-26(49-18(8)37)24(48-17(7)36)22(47-16(6)35)19(51-28)11-43-15(5)34/h9-10,13-14,19-20,22-28H,11-12H2,1-8H3,(H,32,40)(H,31,38,39)/t19-,20-,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKey
DUQZFNOQGUBYTA-CSVVROAVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-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 acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

781.2211 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.22838 246.6
[M+Na]+ 804.21032 246.8
[M-H]- 780.21382 247.2
[M+NH4]+ 799.25492 247.6
[M+K]+ 820.18426 237.8
[M+H-H2O]+ 764.21836 234.1
[M+HCOO]- 826.21930 249.2
[M+CH3COO]- 840.23495 291.4
[M+Na-2H]- 802.19577 265.1
[M]+ 781.22055 261.5
[M]- 781.22165 261.5
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.