CID 10581485

1-[(1r,3r,4r,5r)-6-amino-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-3-yl]-3-[3-[1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-ynyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C36H54N8O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])[C@H]4[C@@H]([C@]5([C@H](O4)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O5)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C36H54N8O12SSi2/c1-21-16-44(33(49)42(30(21)47)14-12-13-22-17-43(32(48)39-29(22)46)27-15-23(40-41-38)24(18-45)53-27)31-28(55-59(10,11)35(5,6)7)36(25(37)20-57(50,51)56-36)26(54-31)19-52-58(8,9)34(2,3)4/h16-17,20,23-24,26-28,31,45H,14-15,18-19,37H2,1-11H3,(H,39,46,48)/t23-,24+,26+,27+,28-,31+,36+/m0/s1
InChIKey
WDIMCUMKBUBZNI-MLWZIXQBSA-N
Compound name
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-3-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

878.3121 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.31938 263.3
[M+Na]+ 901.30132 269.9
[M-H]- 877.30482 257.7
[M+NH4]+ 896.34592 265.4
[M+K]+ 917.27526 263.7
[M+H-H2O]+ 861.30936 252.9
[M+HCOO]- 923.31030 266.4
[M+CH3COO]- 937.32595 295.1
[M+Na-2H]- 899.28677 278.5
[M]+ 878.31155 287.2
[M]- 878.31265 287.2
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.