PubChemLite - 1-[2-[4-[(3-methoxyphenyl)-(9-phenanthryl)methyl]phenoxy]ethyl]piperidine (C35H35NO2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C(C2=CC=C(C=C2)OCCN3CCCCC3)C4=CC5=CC=CC=C5C6=CC=CC=C64

InChI

InChI=1S/C35H35NO2/c1-37-30-12-9-11-28(24-30)35(26-16-18-29(19-17-26)38-23-22-36-20-7-2-8-21-36)34-25-27-10-3-4-13-31(27)32-14-5-6-15-33(32)34/h3-6,9-19,24-25,35H,2,7-8,20-23H2,1H3

InChIKey

GAOVOKJUUQOZDC-UHFFFAOYSA-N

Compound name

1-[2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethyl]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]+	502.27406	228.3
[M+Na]+	524.25600	230.6
[M-H]-	500.25950	238.2
[M+NH4]+	519.30060	233.1
[M+K]+	540.22994	222.2
[M+H-H2O]+	484.26404	212.7
[M+HCOO]-	546.26498	240.9
[M+CH3COO]-	560.28063	233.1
[M+Na-2H]-	522.24145	228.7
[M]+	501.26623	225.8
[M]-	501.26733	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.27406

228.3

[M+Na]+

524.25600

230.6

[M-H]-

500.25950

238.2

[M+NH4]+

519.30060

233.1

[M+K]+

540.22994

222.2

[M+H-H2O]+

484.26404

212.7

[M+HCOO]-

546.26498

240.9

[M+CH3COO]-

560.28063

233.1

[M+Na-2H]-

522.24145

228.7

[M]+

501.26623

225.8

[M]-

501.26733

225.8

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

1-[2-[4-[(3-methoxyphenyl)-(9-phenanthryl)methyl]phenoxy]ethyl]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe