CID 477175

[1-[2',5'-bis-o-(tert-butyldimethylsilyl)-.beta.-d-ribofuranosyl]-3-n-[[n-[1-(s)-(benzyloxycarbonyl)ethyl]carbamoyl]methyl]thymine]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)

Structural Information

Molecular Formula
C36H56N4O11SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)N[C@@H](C)C(=O)OCC2=CC=CC=C2)[C@H]3[C@@H](C4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C36H56N4O11SSi2/c1-23-18-40(33(44)39(30(23)42)19-28(41)38-24(2)32(43)47-20-25-16-14-13-15-17-25)31-29(50-54(11,12)35(6,7)8)36(26(37)22-52(45,46)51-36)27(49-31)21-48-53(9,10)34(3,4)5/h13-18,22,24,27,29,31H,19-21,37H2,1-12H3,(H,38,41)/t24-,27+,29-,31+,36?/m0/s1
InChIKey
PDBUBZKFZYBXNJ-WJZYEXBYSA-N
Compound name
benzyl (2S)-2-[[2-[3-[(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]-5-methyl-2,6-dioxopyrimidin-1-yl]acetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.3205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.32778 239.4
[M+Na]+ 831.30972 248.8
[M-H]- 807.31322 242.4
[M+NH4]+ 826.35432 243.9
[M+K]+ 847.28366 237.1
[M+H-H2O]+ 791.31776 225.6
[M+HCOO]- 853.31870 245.5
[M+CH3COO]- 867.33435 293.9
[M+Na-2H]- 829.29517 256.5
[M]+ 808.31995 262.0
[M]- 808.32105 262.0
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.