CID 462213

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

Structural Information

Molecular Formula
C33H39N3O11SSi
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)C(COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C33H39N3O11SSi/c1-20-17-36(31(40)35-27(20)37)28-26(46-49(5,6)32(2,3)4)33(24(34)19-48(41,42)47-33)25(45-28)23(44-30(39)22-15-11-8-12-16-22)18-43-29(38)21-13-9-7-10-14-21/h7-17,19,23,25-26,28H,18,34H2,1-6H3,(H,35,37,40)/t23?,25-,26+,28-,33?/m1/s1
InChIKey
SBKGQZIVARCMFK-YHGAWMLRSA-N
Compound name
[2-[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-6-yl]-2-benzoyloxyethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.20746 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.21474 253.1
[M+Na]+ 736.19668 256.0
[M-H]- 712.20018 265.4
[M+NH4]+ 731.24128 252.4
[M+K]+ 752.17062 259.3
[M+H-H2O]+ 696.20472 247.4
[M+HCOO]- 758.20566 258.5
[M+CH3COO]- 772.22131 271.9
[M+Na-2H]- 734.18213 243.1
[M]+ 713.20691 253.7
[M]- 713.20801 253.7
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.