CID 453853

Spirooxathiolditbsribo-5bru

Structural Information

Molecular Formula
C23H40BrN3O8SSi2
SMILES
CC(C)(C)[Si](C)(C)OC[C@@H]1C2([C@H]([C@@H](O1)N3C=C(C(=O)NC3=O)Br)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O2)N
InChI
InChI=1S/C23H40BrN3O8SSi2/c1-21(2,3)37(7,8)32-12-16-23(15(25)13-36(30,31)35-23)17(34-38(9,10)22(4,5)6)19(33-16)27-11-14(24)18(28)26-20(27)29/h11,13,16-17,19H,12,25H2,1-10H3,(H,26,28,29)/t16-,17+,19-,23?/m1/s1
InChIKey
GAQCIJUVMSSVIZ-RPNIPRFFSA-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]-5-bromopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

653.1258 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.13308 222.7
[M+Na]+ 676.11502 231.7
[M-H]- 652.11852 231.1
[M+NH4]+ 671.15962 231.5
[M+K]+ 692.08896 225.1
[M+H-H2O]+ 636.12306 226.5
[M+HCOO]- 698.12400 226.3
[M+CH3COO]- 712.13965 252.0
[M+Na-2H]- 674.10047 229.6
[M]+ 653.12525 249.6
[M]- 653.12635 249.6
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.