CID 477176

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

Structural Information

Molecular Formula
C38H60N4O11SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)N[C@@H](C(C)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/C38H60N4O11SSi2/c1-24(2)30(34(45)49-21-26-17-15-14-16-18-26)40-29(43)20-41-32(44)25(3)19-42(35(41)46)33-31(52-56(12,13)37(7,8)9)38(27(39)23-54(47,48)53-38)28(51-33)22-50-55(10,11)36(4,5)6/h14-19,23-24,28,30-31,33H,20-22,39H2,1-13H3,(H,40,43)/t28-,30+,31+,33-,38?/m1/s1
InChIKey
PEXHKPVDGZZPPP-UOPFRZMYSA-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]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.3518 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.35908 242.8
[M+Na]+ 859.34102 252.1
[M-H]- 835.34452 246.7
[M+NH4]+ 854.38562 247.6
[M+K]+ 875.31496 240.0
[M+H-H2O]+ 819.34906 228.8
[M+HCOO]- 881.35000 249.1
[M+CH3COO]- 895.36565 299.7
[M+Na-2H]- 857.32647 261.4
[M]+ 836.35125 267.8
[M]- 836.35235 267.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.