CID 87570

18304-13-7

Structural Information

Molecular Formula
C36H46N8O11
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COCCC#N)OCCC#N)OCCC#N)COCCC#N)OCCC#N)OCCC#N)OCCC#N)C#N
InChI
InChI=1S/C36H46N8O11/c37-9-1-17-45-25-28-30(48-20-4-12-40)32(50-22-6-14-42)33(51-23-7-15-43)35(53-28)55-36(27-47-19-3-11-39)34(52-24-8-16-44)31(49-21-5-13-41)29(54-36)26-46-18-2-10-38/h28-35H,1-8,17-27H2/t28-,29-,30-,31-,32+,33-,34+,35-,36+/m1/s1
InChIKey
XCKPLVGWGCWOMD-YYEYMFTQSA-N
Compound name
3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(2-cyanoethoxy)-2,5-bis(2-cyanoethoxymethyl)oxolan-2-yl]oxy-3,4,5-tris(2-cyanoethoxy)oxan-2-yl]methoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5867
Patents

766.3286 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.33588 170.8
[M+Na]+ 789.31782 170.8
[M+NH4]+ 784.36242 170.8
[M+K]+ 805.29176 324.6
[M-H]- 765.32132 170.8
[M+Na-2H]- 787.30327 324.6
[M]+ 766.32805 170.8
[M]- 766.32915 170.8
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

patents stripe