PubChemLite - 71803-08-2 (C28H32N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C1=CC=CC2=C(C3=CC=CC=C3N=C21)NC4=C(C=C(C=C4)NS(=O)(=O)CCC)OC

InChI

InChI=1S/C28H32N4O4S/c1-4-6-16-29-28(33)22-12-9-11-21-26(20-10-7-8-13-23(20)30-27(21)22)31-24-15-14-19(18-25(24)36-3)32-37(34,35)17-5-2/h7-15,18,32H,4-6,16-17H2,1-3H3,(H,29,33)(H,30,31)

InChIKey

MJZRXMLQDWEIOE-UHFFFAOYSA-N

Compound name

N-butyl-9-[2-methoxy-4-(propylsulfonylamino)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]+	521.22168	223.9
[M+Na]+	543.20362	229.1
[M-H]-	519.20712	230.0
[M+NH4]+	538.24822	229.8
[M+K]+	559.17756	222.9
[M+H-H2O]+	503.21166	212.9
[M+HCOO]-	565.21260	239.1
[M+CH3COO]-	579.22825	253.0
[M+Na-2H]-	541.18907	229.6
[M]+	520.21385	231.2
[M]-	520.21495	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22168

223.9

[M+Na]+

543.20362

229.1

[M-H]-

519.20712

230.0

[M+NH4]+

538.24822

229.8

[M+K]+

559.17756

222.9

[M+H-H2O]+

503.21166

212.9

[M+HCOO]-

565.21260

239.1

[M+CH3COO]-

579.22825

253.0

[M+Na-2H]-

541.18907

229.6

[M]+

520.21385

231.2

[M]-

520.21495

231.2

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

71803-08-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe