Brn 4628152 (C36H46N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O

InChI

InChI=1S/C36H46N2O7/c1-27(39)34-32(44-25-30(40)23-37-19-15-35(42,16-20-37)28-9-4-2-5-10-28)13-8-14-33(34)45-26-31(41)24-38-21-17-36(43,18-22-38)29-11-6-3-7-12-29/h2-14,30-31,40-43H,15-26H2,1H3

InChIKey

SGINKSRVTMZODA-UHFFFAOYSA-N

Compound name

1-[2,6-bis[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone

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]+	619.337776	247.8
[M+Na]+	641.319718	243.7
[M-H]-	617.323224	252.0
[M+NH4]+	636.364323	245.1
[M+K]+	657.293658	240.3
[M+H-H2O]+	601.327760	233.7
[M+HCOO]-	663.328701	249.0
[M+CH3COO]-	677.344351	254.0
[M+Na-2H]-	639.305166	242.1
[M]+	618.32995142	241.1
[M]-	618.33104858	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.337776

247.8

[M+Na]+

641.319718

243.7

[M-H]-

617.323224

252.0

[M+NH4]+

636.364323

245.1

[M+K]+

657.293658

240.3

[M+H-H2O]+

601.327760

233.7

[M+HCOO]-

663.328701

249.0

[M+CH3COO]-

677.344351

254.0

[M+Na-2H]-

639.305166

242.1

[M]+

618.32995142

241.1

[M]-

618.33104858

241.1

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

Brn 4628152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe