PubChemLite - Brn 0465877 (C26H28N4O4S)

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)C)OC

InChI

InChI=1S/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)

InChIKey

XPZQJWWFLVRIPT-UHFFFAOYSA-N

Compound name

N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]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]+	493.19042	215.7
[M+Na]+	515.17236	221.9
[M-H]-	491.17586	222.2
[M+NH4]+	510.21696	222.8
[M+K]+	531.14630	216.0
[M+H-H2O]+	475.18040	205.2
[M+HCOO]-	537.18134	231.6
[M+CH3COO]-	551.19699	247.4
[M+Na-2H]-	513.15781	222.4
[M]+	492.18259	222.4
[M]-	492.18369	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19042

215.7

[M+Na]+

515.17236

221.9

[M-H]-

491.17586

222.2

[M+NH4]+

510.21696

222.8

[M+K]+

531.14630

216.0

[M+H-H2O]+

475.18040

205.2

[M+HCOO]-

537.18134

231.6

[M+CH3COO]-

551.19699

247.4

[M+Na-2H]-

513.15781

222.4

[M]+

492.18259

222.4

[M]-

492.18369

222.4

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

Brn 0465877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe