CID 496885

Nsc701709

Structural Information

Molecular Formula
C42H45N3O5SSi
SMILES
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H](C1(CC#N)SC2=CC=CC=C2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)N6C=CC(=O)NC6=O
InChI
InChI=1S/C42H45N3O5SSi/c1-40(2,3)52(4,5)50-37-38(45-29-26-36(46)44-39(45)47)49-35(41(37,27-28-43)51-34-24-16-9-17-25-34)30-48-42(31-18-10-6-11-19-31,32-20-12-7-13-21-32)33-22-14-8-15-23-33/h6-26,29,35,37-38H,27,30H2,1-5H3,(H,44,46,47)/t35-,37+,38-,41?/m0/s1
InChIKey
XBCCSWDPLIUEMT-SLWBMJLYSA-N
Compound name
2-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-phenylsulfanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.2849 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.29218 285.0
[M+Na]+ 754.27412 290.0
[M-H]- 730.27762 294.0
[M+NH4]+ 749.31872 280.1
[M+K]+ 770.24806 281.2
[M+H-H2O]+ 714.28216 265.2
[M+HCOO]- 776.28310 286.0
[M+CH3COO]- 790.29875 274.9
[M+Na-2H]- 752.25957 281.9
[M]+ 731.28435 281.5
[M]- 731.28545 281.5
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.