PubChemLite - Bdbm9575 (C38H34N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=C(C=C2)C#N)OCC3=CC=C(C=C3)C#N)O)O)OCC4=CC=C(C=C4)C#N)C#N

InChI

InChI=1S/C38H34N4O6/c39-17-27-1-9-31(10-2-27)21-45-25-35(47-23-33-13-5-29(19-41)6-14-33)37(43)38(44)36(48-24-34-15-7-30(20-42)8-16-34)26-46-22-32-11-3-28(18-40)4-12-32/h1-16,35-38,43-44H,21-26H2/t35-,36-,37-,38-/m1/s1

InChIKey

GMRLNLALZAJUCH-SIMZDOAPSA-N

Compound name

4-[[(2R,3S,4S,5R)-2,5,6-tris[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexoxy]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]+	643.25514	186.8
[M+Na]+	665.23708	190.9
[M-H]-	641.24058	188.9
[M+NH4]+	660.28168	186.6
[M+K]+	681.21102	185.9
[M+H-H2O]+	625.24512	177.7
[M+HCOO]-	687.24606	186.3
[M+CH3COO]-	701.26171	259.0
[M+Na-2H]-	663.22253	181.7
[M]+	642.24731	181.6
[M]-	642.24841	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.25514

186.8

[M+Na]+

665.23708

190.9

[M-H]-

641.24058

188.9

[M+NH4]+

660.28168

186.6

[M+K]+

681.21102

185.9

[M+H-H2O]+

625.24512

177.7

[M+HCOO]-

687.24606

186.3

[M+CH3COO]-

701.26171

259.0

[M+Na-2H]-

663.22253

181.7

[M]+

642.24731

181.6

[M]-

642.24841

181.6

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

Bdbm9575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe