PubChemLite - 104655-22-3 (C29H35N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCCOC3=CC=C(C=C3)NCC4COC5=CC=CC=C5O4

InChI

InChI=1S/C29H35N3O4/c1-33-27-8-3-2-7-26(27)32-18-16-31(17-19-32)15-6-20-34-24-13-11-23(12-14-24)30-21-25-22-35-28-9-4-5-10-29(28)36-25/h2-5,7-14,25,30H,6,15-22H2,1H3

InChIKey

DVTSHVVZUUOUAZ-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]aniline

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]+	490.27004	221.8
[M+Na]+	512.25198	222.7
[M-H]-	488.25548	230.9
[M+NH4]+	507.29658	222.3
[M+K]+	528.22592	219.1
[M+H-H2O]+	472.26002	206.6
[M+HCOO]-	534.26096	232.5
[M+CH3COO]-	548.27661	226.4
[M+Na-2H]-	510.23743	223.0
[M]+	489.26221	220.0
[M]-	489.26331	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27004

221.8

[M+Na]+

512.25198

222.7

[M-H]-

488.25548

230.9

[M+NH4]+

507.29658

222.3

[M+K]+

528.22592

219.1

[M+H-H2O]+

472.26002

206.6

[M+HCOO]-

534.26096

232.5

[M+CH3COO]-

548.27661

226.4

[M+Na-2H]-

510.23743

223.0

[M]+

489.26221

220.0

[M]-

489.26331

220.0

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

104655-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe