CID 477178

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

Structural Information

Molecular Formula
C45H64N4O13SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)N[C@@H](CCC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)[C@H]4[C@@H](C5([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/C45H64N4O13SSi2/c1-30-24-49(40-38(61-65(10,11)44(5,6)7)45(34(46)29-63(55,56)62-45)35(60-40)28-59-64(8,9)43(2,3)4)42(54)48(39(30)52)25-36(50)47-33(41(53)58-27-32-20-16-13-17-21-32)22-23-37(51)57-26-31-18-14-12-15-19-31/h12-21,24,29,33,35,38,40H,22-23,25-28,46H2,1-11H3,(H,47,50)/t33-,35+,38-,40+,45?/m0/s1
InChIKey
SQUXDUJDQZJQAH-HIWORJHESA-N
Compound name
dibenzyl (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]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.3729 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.38018 262.8
[M+Na]+ 979.36212 272.6
[M-H]- 955.36562 267.8
[M+NH4]+ 974.40672 267.8
[M+K]+ 995.33606 259.3
[M+H-H2O]+ 939.37016 247.2
[M+HCOO]- 1001.3711 268.9
[M+CH3COO]- 1015.3868 316.9
[M+Na-2H]- 977.34757 281.2
[M]+ 956.37235 290.4
[M]- 956.37345 290.4
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.