CID 462212

[1-[2',5',6'-tri-o-(tert-butyldimethylsilyl)-.beta.-d-allofuranosyl]thymine]-3'-spiro-5""""""""-(4""""""""-amino-1"""""""",2""""""""-oxathiole-2"""""""",2""""""""-dioxide)

Structural Information

Molecular Formula
C31H59N3O9SSi3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C31H59N3O9SSi3/c1-20-17-34(27(36)33-25(20)35)26-24(42-47(15,16)30(8,9)10)31(22(32)19-44(37,38)43-31)23(40-26)21(41-46(13,14)29(5,6)7)18-39-45(11,12)28(2,3)4/h17,19,21,23-24,26H,18,32H2,1-16H3,(H,33,35,36)/t21?,23-,24+,26-,31?/m1/s1
InChIKey
JINIUIOYKBMVNM-TZTKUFFHSA-N
Compound name
1-[(6R,8R,9R)-4-amino-6-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.328 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.33528 248.7
[M+Na]+ 756.31722 250.4
[M-H]- 732.32072 253.6
[M+NH4]+ 751.36182 250.6
[M+K]+ 772.29116 254.9
[M+H-H2O]+ 716.32526 248.4
[M+HCOO]- 778.32620 247.2
[M+CH3COO]- 792.34185 274.5
[M+Na-2H]- 754.30267 235.8
[M]+ 733.32745 260.4
[M]- 733.32855 260.4
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.