CID 461138

[1-[2'-o-(tert-butyldimethylsilyl)-5'-o-(tert-butyldphenylsilyl)-.beta.-d-ribofuranosyl]-3-methylthymine]-3'-spiro-5""""""""-(4""""""""-amino-1"""""""",2""""""""-oxathiole-2"""""""",2""""""""-dioxide)

Structural Information

Molecular Formula
C40H49N3O8SSi
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)COCC4=CC=CC=C4)C(=C(S(=O)(=O)O3)CC5=CC=CC=C5)NCC6=CC=CC=C6)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C40H49N3O8SSi/c1-28-25-43(38(45)42(5)36(28)44)37-35(50-53(6,7)39(2,3)4)40(33(49-37)27-48-26-31-21-15-10-16-22-31)34(41-24-30-19-13-9-14-20-30)32(52(46,47)51-40)23-29-17-11-8-12-18-29/h8-22,25,33,35,37,41H,23-24,26-27H2,1-7H3/t33-,35+,37-,40?/m1/s1
InChIKey
CMZUBPZUPAGAOY-PKVPORTPSA-N
Compound name
1-[(6R,8R,9R)-3-benzyl-4-(benzylamino)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-6-(phenylmethoxymethyl)-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

759.30096 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.30824 274.4
[M+Na]+ 782.29018 279.4
[M-H]- 758.29368 290.9
[M+NH4]+ 777.33478 273.2
[M+K]+ 798.26412 279.0
[M+H-H2O]+ 742.29822 264.6
[M+HCOO]- 804.29916 282.5
[M+CH3COO]- 818.31481 284.2
[M+Na-2H]- 780.27563 272.9
[M]+ 759.30041 285.1
[M]- 759.30151 285.1
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.