PubChemLite - Vz5w2l7wl6 (C37H39NO3)

Structural Information

Molecular Formula

SMILES

COC(C1CCN(CC1)C2=CC=C(C=C2)C3=C(CCC4=C3C=CC(=C4)OCC5=CC=CC=C5)C6=CC=CC=C6)OC

InChI

InChI=1S/C37H39NO3/c1-39-37(40-2)30-21-23-38(24-22-30)32-16-13-29(14-17-32)36-34(28-11-7-4-8-12-28)19-15-31-25-33(18-20-35(31)36)41-26-27-9-5-3-6-10-27/h3-14,16-18,20,25,30,37H,15,19,21-24,26H2,1-2H3

InChIKey

BMLLKQIRMUVQNV-UHFFFAOYSA-N

Compound name

4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine

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]+	546.30025	239.8
[M+Na]+	568.28219	239.8
[M-H]-	544.28569	251.1
[M+NH4]+	563.32679	241.3
[M+K]+	584.25613	232.6
[M+H-H2O]+	528.29023	223.2
[M+HCOO]-	590.29117	250.6
[M+CH3COO]-	604.30682	243.1
[M+Na-2H]-	566.26764	236.1
[M]+	545.29242	235.6
[M]-	545.29352	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.30025

239.8

[M+Na]+

568.28219

239.8

[M-H]-

544.28569

251.1

[M+NH4]+

563.32679

241.3

[M+K]+

584.25613

232.6

[M+H-H2O]+

528.29023

223.2

[M+HCOO]-

590.29117

250.6

[M+CH3COO]-

604.30682

243.1

[M+Na-2H]-

566.26764

236.1

[M]+

545.29242

235.6

[M]-

545.29352

235.6

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

Vz5w2l7wl6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe