PubChemLite - 71803-11-7 (C29H34N4O7S2)

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)NCCCCCCOS(=O)(=O)C

InChI

InChI=1S/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)

InChIKey

OJTUGLWRBRZNQP-UHFFFAOYSA-N

Compound name

6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate

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]+	615.19418	239.7
[M+Na]+	637.17612	242.7
[M-H]-	613.17962	244.0
[M+NH4]+	632.22072	241.0
[M+K]+	653.15006	237.3
[M+H-H2O]+	597.18416	229.1
[M+HCOO]-	659.18510	248.3
[M+CH3COO]-	673.20075	264.7
[M+Na-2H]-	635.16157	248.4
[M]+	614.18635	249.6
[M]-	614.18745	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.19418

239.7

[M+Na]+

637.17612

242.7

[M-H]-

613.17962

244.0

[M+NH4]+

632.22072

241.0

[M+K]+

653.15006

237.3

[M+H-H2O]+

597.18416

229.1

[M+HCOO]-

659.18510

248.3

[M+CH3COO]-

673.20075

264.7

[M+Na-2H]-

635.16157

248.4

[M]+

614.18635

249.6

[M]-

614.18745

249.6

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

71803-11-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe