PubChemLite - Brn 5321095 (C25H26N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N4O5S/c1-15(30)14-26-25(31)19-9-6-8-18-23(17-7-4-5-10-20(17)27-24(18)19)28-21-12-11-16(13-22(21)34-2)29-35(3,32)33/h4-13,15,29-30H,14H2,1-3H3,(H,26,31)(H,27,28)

InChIKey

OKHRDVNQASDISB-UHFFFAOYSA-N

Compound name

N-(2-hydroxypropyl)-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]+	495.16966	212.6
[M+Na]+	517.15160	218.0
[M-H]-	493.15510	218.0
[M+NH4]+	512.19620	218.7
[M+K]+	533.12554	213.3
[M+H-H2O]+	477.15964	202.8
[M+HCOO]-	539.16058	226.5
[M+CH3COO]-	553.17623	245.8
[M+Na-2H]-	515.13705	219.1
[M]+	494.16183	218.2
[M]-	494.16293	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16966

212.6

[M+Na]+

517.15160

218.0

[M-H]-

493.15510

218.0

[M+NH4]+

512.19620

218.7

[M+K]+

533.12554

213.3

[M+H-H2O]+

477.15964

202.8

[M+HCOO]-

539.16058

226.5

[M+CH3COO]-

553.17623

245.8

[M+Na-2H]-

515.13705

219.1

[M]+

494.16183

218.2

[M]-

494.16293

218.2

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

Brn 5321095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe