CID 475076

[1-[2',5'-bis[o-(tert-butyldimethylsilyl)]-.beta.-d-ribofuranosyl]-3-n-(9-bromononyl)thymine]-3-spiro-5""-(4""-amino-1"",2""-oxathiole2"",2""-dioxide)

Structural Information

Molecular Formula
C33H60BrN3O8SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCCCBr)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C33H60BrN3O8SSi2/c1-24-21-37(30(39)36(28(24)38)20-18-16-14-12-13-15-17-19-34)29-27(44-48(10,11)32(5,6)7)33(25(35)23-46(40,41)45-33)26(43-29)22-42-47(8,9)31(2,3)4/h21,23,26-27,29H,12-20,22,35H2,1-11H3/t26-,27+,29-,33?/m1/s1
InChIKey
JFUADHHGAVLWBL-QOIOOGHNSA-N
Compound name
1-[(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]-3-(9-bromononyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.2823 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.28958 259.5
[M+Na]+ 816.27152 265.2
[M-H]- 792.27502 267.5
[M+NH4]+ 811.31612 263.7
[M+K]+ 832.24546 258.1
[M+H-H2O]+ 776.27956 261.9
[M+HCOO]- 838.28050 261.3
[M+CH3COO]- 852.29615 280.2
[M+Na-2H]- 814.25697 262.7
[M]+ 793.28175 290.9
[M]- 793.28285 290.9
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.