CID 475079

Tsao-t heterodimer der.

Structural Information

Molecular Formula
C40H67N5O13SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCN2C(=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)O
InChI
InChI=1S/C40H67N5O13SSi2/c1-25-20-44(31-19-27(47)28(22-46)55-31)36(50)42(33(25)48)17-15-13-14-16-18-43-34(49)26(2)21-45(37(43)51)35-32(57-61(11,12)39(6,7)8)40(29(41)24-59(52,53)58-40)30(56-35)23-54-60(9,10)38(3,4)5/h20-21,24,27-28,30-32,35,46-47H,13-19,22-23,41H2,1-12H3/t27-,28+,30+,31+,32-,35+,40?/m0/s1
InChIKey
HZXBAXPRCJICLB-GCKWIRGQSA-N
Compound name
3-[6-[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]hexyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

913.3995 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.40678 249.7
[M+Na]+ 936.38872 259.2
[M-H]- 912.39222 249.3
[M+NH4]+ 931.43332 252.9
[M+K]+ 952.36266 249.1
[M+H-H2O]+ 896.39676 239.6
[M+HCOO]- 958.39770 254.3
[M+CH3COO]- 972.41335 257.8
[M+Na-2H]- 934.37417 257.9
[M]+ 913.39895 262.7
[M]- 913.40005 262.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.