PubChemLite - Brn 4599349 (C29H33N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(NC2=CC=CC=C12)C3=CC=C(C=C3)OCC(CN4CCN(CC4)C5=CC(=CC=C5)OC)O

InChI

InChI=1S/C29H33N3O3/c1-21-27-8-3-4-9-28(27)30-29(21)22-10-12-25(13-11-22)35-20-24(33)19-31-14-16-32(17-15-31)23-6-5-7-26(18-23)34-2/h3-13,18,24,30,33H,14-17,19-20H2,1-2H3

InChIKey

DKKMVEYFYHKNJA-UHFFFAOYSA-N

Compound name

1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(3-methyl-1H-indol-2-yl)phenoxy]propan-2-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]+	472.25948	216.7
[M+Na]+	494.24142	220.6
[M-H]-	470.24492	223.0
[M+NH4]+	489.28602	220.8
[M+K]+	510.21536	212.8
[M+H-H2O]+	454.24946	203.7
[M+HCOO]-	516.25040	228.1
[M+CH3COO]-	530.26605	222.1
[M+Na-2H]-	492.22687	214.1
[M]+	471.25165	215.2
[M]-	471.25275	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.25948

216.7

[M+Na]+

494.24142

220.6

[M-H]-

470.24492

223.0

[M+NH4]+

489.28602

220.8

[M+K]+

510.21536

212.8

[M+H-H2O]+

454.24946

203.7

[M+HCOO]-

516.25040

228.1

[M+CH3COO]-

530.26605

222.1

[M+Na-2H]-

492.22687

214.1

[M]+

471.25165

215.2

[M]-

471.25275

215.2

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

Brn 4599349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe