CID 456100

[1-[2',5'-bis-o-(tert-butyldimethylsilyl)-.beta-d-ribofuranosyl]-4,5-bis[(ethoxy)carbonyl]-1,2,3-triazole]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole 2'',2''-dioxide)

Structural Information

Molecular Formula
C27H48N4O10SSi2
SMILES
CCOC(=O)C1=C(N(N=N1)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChI
InChI=1S/C27H48N4O10SSi2/c1-13-36-23(32)19-20(24(33)37-14-2)31(30-29-19)22-21(40-44(11,12)26(6,7)8)27(17(28)16-42(34,35)41-27)18(39-22)15-38-43(9,10)25(3,4)5/h16,18,21-22H,13-15,28H2,1-12H3/t18-,21+,22-,27?/m1/s1
InChIKey
MYPLPSBOPNYDPU-PPCWCZTLSA-N
Compound name
diethyl 1-[(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]triazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.26294 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.27022 240.9
[M+Na]+ 699.25216 243.5
[M-H]- 675.25566 247.2
[M+NH4]+ 694.29676 245.3
[M+K]+ 715.22610 248.7
[M+H-H2O]+ 659.26020 241.3
[M+HCOO]- 721.26114 244.4
[M+CH3COO]- 735.27679 264.7
[M+Na-2H]- 697.23761 244.7
[M]+ 676.26239 255.6
[M]- 676.26349 255.6
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.