CID 475088

3-[9-[3-[(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]-5-methyl-2,6-dioxo-pyrimidin-1-yl]nonyl]-1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C43H72N8O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCCCN2C(=O)C(=CN(C2=O)[C@H]3[C@@H](C4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C)C)[C@H]5C[C@@H]([C@H](O5)CO)N=[N+]=[N-]
InChI
InChI=1S/C43H72N8O12SSi2/c1-28-23-50(34-22-30(46-47-45)31(25-52)60-34)39(55)48(36(28)53)20-18-16-14-13-15-17-19-21-49-37(54)29(2)24-51(40(49)56)38-35(62-66(11,12)42(6,7)8)43(32(44)27-64(57,58)63-43)33(61-38)26-59-65(9,10)41(3,4)5/h23-24,27,30-31,33-35,38,52H,13-22,25-26,44H2,1-12H3/t30-,31+,33+,34+,35-,38+,43?/m0/s1
InChIKey
ZUXZCHQRODMLNK-DFSKZVEVSA-N
Compound name
3-[9-[3-[(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-methyl-2,6-dioxopyrimidin-1-yl]nonyl]-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.4529 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.46018 263.9
[M+Na]+ 1003.4421 273.3
[M-H]- 979.44562 265.3
[M+NH4]+ 998.48672 268.9
[M+K]+ 1019.4161 265.4
[M+H-H2O]+ 963.45016 255.0
[M+HCOO]- 1025.4511 269.8
[M+CH3COO]- 1039.4668 321.6
[M+Na-2H]- 1001.4276 285.7
[M]+ 980.45235 294.2
[M]- 980.45345 294.2
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.