PubChemLite - 1-heptanesulfonanilide, 4'-(3-acetamido-9-acridinylamino)-3'-methoxy-, hydrochloride, dihydrate (C29H34N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)NC(=O)C)OC

InChI

InChI=1S/C29H34N4O4S/c1-4-5-6-7-10-17-38(35,36)33-22-14-16-26(28(19-22)37-3)32-29-23-11-8-9-12-25(23)31-27-18-21(30-20(2)34)13-15-24(27)29/h8-9,11-16,18-19,33H,4-7,10,17H2,1-3H3,(H,30,34)(H,31,32)

InChIKey

CSLYGYKGVZKOAV-UHFFFAOYSA-N

Compound name

N-[9-[4-(heptylsulfonylamino)-2-methoxyanilino]acridin-3-yl]acetamide

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]+	535.23738	228.0
[M+Na]+	557.21932	232.7
[M-H]-	533.22282	233.8
[M+NH4]+	552.26392	233.2
[M+K]+	573.19326	226.3
[M+H-H2O]+	517.22736	216.8
[M+HCOO]-	579.22830	242.8
[M+CH3COO]-	593.24395	255.8
[M+Na-2H]-	555.20477	233.2
[M]+	534.22955	235.5
[M]-	534.23065	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.23738

228.0

[M+Na]+

557.21932

232.7

[M-H]-

533.22282

233.8

[M+NH4]+

552.26392

233.2

[M+K]+

573.19326

226.3

[M+H-H2O]+

517.22736

216.8

[M+HCOO]-

579.22830

242.8

[M+CH3COO]-

593.24395

255.8

[M+Na-2H]-

555.20477

233.2

[M]+

534.22955

235.5

[M]-

534.23065

235.5

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

1-heptanesulfonanilide, 4'-(3-acetamido-9-acridinylamino)-3'-methoxy-, hydrochloride, dihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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