CID 493512

3-[[4-[[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]methyl]phenyl]methyl]-1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C42H62N8O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC2=CC=C(C=C2)CN3C(=O)C(=CN(C3=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)C)[C@H]6C[C@@H]([C@H](O6)CO)N=[N+]=[N-]
InChI
InChI=1S/C42H62N8O12SSi2/c1-25-18-47(33-17-29(45-46-44)30(22-51)59-33)38(54)48(35(25)52)20-27-13-15-28(16-14-27)21-49-36(53)26(2)19-50(39(49)55)37-34(61-65(11,12)41(6,7)8)42(31(43)24-63(56,57)62-42)32(60-37)23-58-64(9,10)40(3,4)5/h13-16,18-19,24,29-30,32-34,37,51H,17,20-23,43H2,1-12H3/t29-,30+,32+,33+,34-,37+,42?/m0/s1
InChIKey
WCMKAHPKBAVIKA-JEDDMFPKSA-N
Compound name
3-[[4-[[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]methyl]phenyl]methyl]-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

958.37463 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.38191 257.2
[M+Na]+ 981.36385 268.2
[M-H]- 957.36735 259.9
[M+NH4]+ 976.40845 263.2
[M+K]+ 997.33779 259.8
[M+H-H2O]+ 941.37189 247.9
[M+HCOO]- 1003.3728 264.2
[M+CH3COO]- 1017.3885 267.3
[M+Na-2H]- 979.34930 279.5
[M]+ 958.37408 292.4
[M]- 958.37518 292.4
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.