PubChemLite - Bdbm9600 (C36H36N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@H](COCC2=CC=C(C=C2)C#N)[C@H]([C@@H]([C@@H](COCC3=CC=C(C=C3)C#N)OCC4=CC=CC=C4)O)O

InChI

InChI=1S/C36H36N2O6/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,21-26H2/t33-,34-,35-,36-/m1/s1

InChIKey

WOTZXYHAHUANKS-MGXDLYCJSA-N

Compound name

4-[[(2R,3S,4S,5R)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Bdbm9600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe