CID 3011266

Bdbm9585

Structural Information

Molecular Formula
C36H36N2O6
SMILES
C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=C(C=C3)C#N)O)O)OCC4=CC=C(C=C4)C#N
InChI
InChI=1S/C36H36N2O6/c37-19-27-11-15-31(16-12-27)23-43-33(25-41-21-29-7-3-1-4-8-29)35(39)36(40)34(26-42-22-30-9-5-2-6-10-30)44-24-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,21-26H2/t33-,34-,35-,36-/m1/s1
InChIKey
OPTZMELVXZCJIX-MGXDLYCJSA-N
Compound name
4-[[(2R,3S,4S,5R)-5-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

592.2573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.26458 238.7
[M+Na]+ 615.24652 242.8
[M-H]- 591.25002 240.9
[M+NH4]+ 610.29112 237.3
[M+K]+ 631.22046 233.8
[M+H-H2O]+ 575.25456 219.0
[M+HCOO]- 637.25550 243.5
[M+CH3COO]- 651.27115 260.0
[M+Na-2H]- 613.23197 232.2
[M]+ 592.25675 231.3
[M]- 592.25785 231.3
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

No patent data available for this compound.