CID 475075

[1-[2',5'-bis[o-(tert-butyldimethylsilyl)]-.beta.-d-ribofuranosyl]-3-n-(8-bromooctyl)thymine]-3-spiro-5""-(4""-amino-1"",2""-oxathiole2"",2""-dioxide)

Structural Information

Molecular Formula
C32H58BrN3O8SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCCBr)[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/C32H58BrN3O8SSi2/c1-23-20-36(29(38)35(27(23)37)19-17-15-13-12-14-16-18-33)28-26(43-47(10,11)31(5,6)7)32(24(34)22-45(39,40)44-32)25(42-28)21-41-46(8,9)30(2,3)4/h20,22,25-26,28H,12-19,21,34H2,1-11H3/t25-,26+,28-,32?/m1/s1
InChIKey
QSKKLIZXTLBAOF-RYJJLEPLSA-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-(8-bromooctyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.26666 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.27394 255.7
[M+Na]+ 802.25588 261.9
[M-H]- 778.25938 263.9
[M+NH4]+ 797.30048 260.5
[M+K]+ 818.22982 254.9
[M+H-H2O]+ 762.26392 258.3
[M+HCOO]- 824.26486 257.8
[M+CH3COO]- 838.28051 277.7
[M+Na-2H]- 800.24133 259.3
[M]+ 779.26611 286.8
[M]- 779.26721 286.8
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.