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 114.3
[M+Na]+ 789.31782 114.5
[M-H]- 765.32132 114.6
[M+NH4]+ 784.36242 114.4
[M+K]+ 805.29176 114.4
[M+H-H2O]+ 749.32586 114.3
[M+HCOO]- 811.32680 114.3
[M+CH3COO]- 825.34245 254.3
[M+Na-2H]- 787.30327 114.3
[M]+ 766.32805 114.3
[M]- 766.32915 114.3
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