PubChemLite - Alpha-ethyl-alpha-(2-methoxyphenyl)-4-(3-(4-benzhydrylpiperazin-1-yl)propoxy)benzyl alcohol (C36H42N2O3)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=C(C=C1)OCCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5OC)O

InChI

InChI=1S/C36H42N2O3/c1-3-36(39,33-17-10-11-18-34(33)40-2)31-19-21-32(22-20-31)41-28-12-23-37-24-26-38(27-25-37)35(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-22,35,39H,3,12,23-28H2,1-2H3

InChIKey

GLXHDVSLSQEXTQ-UHFFFAOYSA-N

Compound name

1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-1-(2-methoxyphenyl)propan-1-ol

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]+	551.32678	239.4
[M+Na]+	573.30872	237.9
[M-H]-	549.31222	247.5
[M+NH4]+	568.35332	237.9
[M+K]+	589.28266	230.5
[M+H-H2O]+	533.31676	223.6
[M+HCOO]-	595.31770	248.3
[M+CH3COO]-	609.33335	241.7
[M+Na-2H]-	571.29417	237.3
[M]+	550.31895	235.6
[M]-	550.32005	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.32678

239.4

[M+Na]+

573.30872

237.9

[M-H]-

549.31222

247.5

[M+NH4]+

568.35332

237.9

[M+K]+

589.28266

230.5

[M+H-H2O]+

533.31676

223.6

[M+HCOO]-

595.31770

248.3

[M+CH3COO]-

609.33335

241.7

[M+Na-2H]-

571.29417

237.3

[M]+

550.31895

235.6

[M]-

550.32005

235.6

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

Alpha-ethyl-alpha-(2-methoxyphenyl)-4-(3-(4-benzhydrylpiperazin-1-yl)propoxy)benzyl alcohol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe