CID 493515

1-[(1r,3r,4r)-6-amino-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-3-yl]-3-[3-[1-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-ynyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C36H53N5O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC#CC2=CN(C(=O)NC2=O)[C@H]3C=C[C@H](O3)CO)[C@H]4[C@@H](C5([C@H](O4)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O5)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C36H53N5O12SSi2/c1-22-17-41(33(46)39(30(22)44)16-12-13-23-18-40(32(45)38-29(23)43)27-15-14-24(19-42)50-27)31-28(52-56(10,11)35(5,6)7)36(25(37)21-54(47,48)53-36)26(51-31)20-49-55(8,9)34(2,3)4/h14-15,17-18,21,24,26-28,31,42H,16,19-20,37H2,1-11H3,(H,38,43,45)/t24-,26+,27+,28-,31+,36?/m0/s1
InChIKey
FWAKNTNQESRKIL-LCRBMHHCSA-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-[3-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.295 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.30228 253.8
[M+Na]+ 858.28422 261.4
[M-H]- 834.28772 247.4
[M+NH4]+ 853.32882 254.8
[M+K]+ 874.25816 252.1
[M+H-H2O]+ 818.29226 241.9
[M+HCOO]- 880.29320 256.2
[M+CH3COO]- 894.30885 259.3
[M+Na-2H]- 856.26967 256.9
[M]+ 835.29445 264.2
[M]- 835.29555 264.2
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.