PubChemLite - Brn 3638818 (C25H26N4O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)NCCCO

InChI

InChI=1S/C25H26N4O5S/c1-34-22-15-16(29-35(2,32)33)11-12-21(22)28-23-17-7-3-4-10-20(17)27-24-18(23)8-5-9-19(24)25(31)26-13-6-14-30/h3-5,7-12,15,29-30H,6,13-14H2,1-2H3,(H,26,31)(H,27,28)

InChIKey

OHAGYUIOAFYDBI-UHFFFAOYSA-N

Compound name

N-(3-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	218.4
[M-H]-	493.15510	217.9
[M+NH4]+	512.19620	218.8
[M+K]+	533.12554	212.9
[M+H-H2O]+	477.15964	202.5
[M+HCOO]-	539.16058	227.6
[M+CH3COO]-	553.17623	244.8
[M+Na-2H]-	515.13705	220.0
[M]+	494.16183	218.7
[M]-	494.16293	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16966

212.6

[M+Na]+

517.15160

218.4

[M-H]-

493.15510

217.9

[M+NH4]+

512.19620

218.8

[M+K]+

533.12554

212.9

[M+H-H2O]+

477.15964

202.5

[M+HCOO]-

539.16058

227.6

[M+CH3COO]-

553.17623

244.8

[M+Na-2H]-

515.13705

220.0

[M]+

494.16183

218.7

[M]-

494.16293

218.7

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

Brn 3638818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe