PubChemLite - 1-pentanesulfonanilide, 4'-(4-butylcarbamoyl-9-acridinylamino)-3'-methoxy-, hydrochloride, hydrate (C30H36N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)NCCCC)OC

InChI

InChI=1S/C30H36N4O4S/c1-4-6-10-19-39(36,37)34-21-16-17-26(27(20-21)38-3)33-28-22-12-8-9-15-25(22)32-29-23(28)13-11-14-24(29)30(35)31-18-7-5-2/h8-9,11-17,20,34H,4-7,10,18-19H2,1-3H3,(H,31,35)(H,32,33)

InChIKey

NJQOJGVRUHQQDR-UHFFFAOYSA-N

Compound name

N-butyl-9-[2-methoxy-4-(pentylsulfonylamino)anilino]acridine-4-carboxamide

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]+	549.25298	232.0
[M+Na]+	571.23492	236.2
[M-H]-	547.23842	237.6
[M+NH4]+	566.27952	236.6
[M+K]+	587.20886	229.7
[M+H-H2O]+	531.24296	220.6
[M+HCOO]-	593.24390	246.4
[M+CH3COO]-	607.25955	258.6
[M+Na-2H]-	569.22037	236.8
[M]+	548.24515	239.8
[M]-	548.24625	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.25298

232.0

[M+Na]+

571.23492

236.2

[M-H]-

547.23842

237.6

[M+NH4]+

566.27952

236.6

[M+K]+

587.20886

229.7

[M+H-H2O]+

531.24296

220.6

[M+HCOO]-

593.24390

246.4

[M+CH3COO]-

607.25955

258.6

[M+Na-2H]-

569.22037

236.8

[M]+

548.24515

239.8

[M]-

548.24625

239.8

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

1-pentanesulfonanilide, 4'-(4-butylcarbamoyl-9-acridinylamino)-3'-methoxy-, hydrochloride, hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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