PubChemLite - 113241-47-7 (C29H35N3O7)

Structural Information

Molecular Formula

SMILES

CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3

InChIKey

ADAGRLDCCJAKFP-UHFFFAOYSA-N

Compound name

N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide

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]+	538.25478	233.8
[M+Na]+	560.23672	234.1
[M-H]-	536.24022	244.7
[M+NH4]+	555.28132	237.6
[M+K]+	576.21066	229.9
[M+H-H2O]+	520.24476	225.0
[M+HCOO]-	582.24570	257.4
[M+CH3COO]-	596.26135	255.3
[M+Na-2H]-	558.22217	233.3
[M]+	537.24695	241.6
[M]-	537.24805	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.25478

233.8

[M+Na]+

560.23672

234.1

[M-H]-

536.24022

244.7

[M+NH4]+

555.28132

237.6

[M+K]+

576.21066

229.9

[M+H-H2O]+

520.24476

225.0

[M+HCOO]-

582.24570

257.4

[M+CH3COO]-

596.26135

255.3

[M+Na-2H]-

558.22217

233.3

[M]+

537.24695

241.6

[M]-

537.24805

241.6

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

113241-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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