CID 493516

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,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-ynyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C36H55N5O13SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)[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/C36H55N5O13SSi2/c1-21-16-41(33(47)39(30(21)45)14-12-13-22-17-40(32(46)38-29(22)44)27-15-23(43)24(18-42)51-27)31-28(53-57(10,11)35(5,6)7)36(25(37)20-55(48,49)54-36)26(52-31)19-50-56(8,9)34(2,3)4/h16-17,20,23-24,26-28,31,42-43H,14-15,18-19,37H2,1-11H3,(H,38,44,46)/t23-,24+,26+,27+,28-,31+,36?/m0/s1
InChIKey
BSAKUULOROABIL-LQXCARHOSA-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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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

853.30554 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.31282 256.8
[M+Na]+ 876.29476 263.7
[M-H]- 852.29826 250.0
[M+NH4]+ 871.33936 257.5
[M+K]+ 892.26870 255.2
[M+H-H2O]+ 836.30280 245.3
[M+HCOO]- 898.30374 258.8
[M+CH3COO]- 912.31939 261.9
[M+Na-2H]- 874.28021 260.3
[M]+ 853.30499 265.5
[M]- 853.30609 265.5
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.