PubChemLite - 1-pentanesulfonanilide, 4'-(3-acetamido-9-acridinylamino)-3'-methoxy-, hydrochloride (C27H30N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H30N4O4S/c1-4-5-8-15-36(33,34)31-20-12-14-24(26(17-20)35-3)30-27-21-9-6-7-10-23(21)29-25-16-19(28-18(2)32)11-13-22(25)27/h6-7,9-14,16-17,31H,4-5,8,15H2,1-3H3,(H,28,32)(H,29,30)

InChIKey

WOOKLDRRYNXFGF-UHFFFAOYSA-N

Compound name

N-[9-[2-methoxy-4-(pentylsulfonylamino)anilino]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]+	507.20608	219.8
[M+Na]+	529.18802	225.5
[M-H]-	505.19152	226.1
[M+NH4]+	524.23262	226.3
[M+K]+	545.16196	219.5
[M+H-H2O]+	489.19606	209.1
[M+HCOO]-	551.19700	235.4
[M+CH3COO]-	565.21265	250.2
[M+Na-2H]-	527.17347	226.0
[M]+	506.19825	226.8
[M]-	506.19935	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20608

219.8

[M+Na]+

529.18802

225.5

[M-H]-

505.19152

226.1

[M+NH4]+

524.23262

226.3

[M+K]+

545.16196

219.5

[M+H-H2O]+

489.19606

209.1

[M+HCOO]-

551.19700

235.4

[M+CH3COO]-

565.21265

250.2

[M+Na-2H]-

527.17347

226.0

[M]+

506.19825

226.8

[M]-

506.19935

226.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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