CID 477177

[1-[2',5'-bis-o-(tert-butyldimethylsilyl)-.beta.-d-ribofuranosyl]-3-n-[[n-[1-(s),2-bis(benzyloxycarbonyl)ethyl]carbamoyl]methyl]thymine]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)

Structural Information

Molecular Formula
C44H62N4O13SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)[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/C44H62N4O13SSi2/c1-29-23-48(39-37(60-64(10,11)43(5,6)7)44(33(45)28-62(54,55)61-44)34(59-39)27-58-63(8,9)42(2,3)4)41(53)47(38(29)51)24-35(49)46-32(40(52)57-26-31-20-16-13-17-21-31)22-36(50)56-25-30-18-14-12-15-19-30/h12-21,23,28,32,34,37,39H,22,24-27,45H2,1-11H3,(H,46,49)/t32-,34+,37-,39+,44?/m0/s1
InChIKey
DCSQFCKMHIEQTB-UHKGCQIKSA-N
Compound name
dibenzyl (2S)-2-[[2-[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]acetyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

942.35724 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.36452 260.2
[M+Na]+ 965.34646 270.0
[M-H]- 941.34996 265.1
[M+NH4]+ 960.39106 265.2
[M+K]+ 981.32040 256.9
[M+H-H2O]+ 925.35450 244.7
[M+HCOO]- 987.35544 266.4
[M+CH3COO]- 1001.3711 314.5
[M+Na-2H]- 963.33191 278.5
[M]+ 942.35669 287.8
[M]- 942.35779 287.8
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.