PubChemLite - Brn 0467172 (C25H26N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CEWLBXFJVVETBI-UHFFFAOYSA-N

Compound name

4-[9-[4-(methanesulfonamido)-2-methoxyanilino]acridin-4-yl]oxybutanamide

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	213.9
[M+Na]+	517.15160	220.1
[M-H]-	493.15510	220.0
[M+NH4]+	512.19620	220.4
[M+K]+	533.12554	214.9
[M+H-H2O]+	477.15964	203.4
[M+HCOO]-	539.16058	229.7
[M+CH3COO]-	553.17623	247.0
[M+Na-2H]-	515.13705	220.5
[M]+	494.16183	220.8
[M]-	494.16293	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16966

213.9

[M+Na]+

517.15160

220.1

[M-H]-

493.15510

220.0

[M+NH4]+

512.19620

220.4

[M+K]+

533.12554

214.9

[M+H-H2O]+

477.15964

203.4

[M+HCOO]-

539.16058

229.7

[M+CH3COO]-

553.17623

247.0

[M+Na-2H]-

515.13705

220.5

[M]+

494.16183

220.8

[M]-

494.16293

220.8

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

Brn 0467172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe