CID 6483030

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

Structural Information

Molecular Formula
C45H66N4O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCN(CC(=O)OCC2=CC=CC=C2)CC(=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/C45H66N4O12SSi2/c1-32-25-49(41-39(60-64(10,11)44(5,6)7)45(35(46)31-62(54,55)61-45)36(59-41)30-58-63(8,9)43(2,3)4)42(53)48(40(32)52)24-18-23-47(26-37(50)56-28-33-19-14-12-15-20-33)27-38(51)57-29-34-21-16-13-17-22-34/h12-17,19-22,25,31,36,39,41H,18,23-24,26-30,46H2,1-11H3/t36-,39+,41-,45?/m1/s1
InChIKey
OGGWKDDVRIFSPY-CZLVYKMZSA-N
Compound name
benzyl 2-[3-[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]propyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.3937 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.40098 263.9
[M+Na]+ 965.38292 274.4
[M-H]- 941.38642 268.2
[M+NH4]+ 960.42752 268.9
[M+K]+ 981.35686 260.6
[M+H-H2O]+ 925.39096 248.6
[M+HCOO]- 987.39190 270.0
[M+CH3COO]- 1001.4076 316.5
[M+Na-2H]- 963.36837 281.4
[M]+ 942.39315 290.5
[M]- 942.39425 290.5
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.