PubChemLite - 3'-methoxy-4'-(3-nitro-9-acridinylamino)-1-heptanesulfonanilide hydrochloride (C27H30N4O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)[N+](=O)[O-])OC

InChI

InChI=1S/C27H30N4O5S/c1-3-4-5-6-9-16-37(34,35)30-19-12-15-24(26(17-19)36-2)29-27-21-10-7-8-11-23(21)28-25-18-20(31(32)33)13-14-22(25)27/h7-8,10-15,17-18,30H,3-6,9,16H2,1-2H3,(H,28,29)

InChIKey

KLDSXPHZRNOLBS-UHFFFAOYSA-N

Compound name

N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]heptane-1-sulfonamide

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]+	523.20094	221.4
[M+Na]+	545.18288	224.9
[M-H]-	521.18638	227.3
[M+NH4]+	540.22748	226.1
[M+K]+	561.15682	214.5
[M+H-H2O]+	505.19092	214.2
[M+HCOO]-	567.19186	237.1
[M+CH3COO]-	581.20751	244.1
[M+Na-2H]-	543.16833	230.4
[M]+	522.19311	226.5
[M]-	522.19421	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20094

221.4

[M+Na]+

545.18288

224.9

[M-H]-

521.18638

227.3

[M+NH4]+

540.22748

226.1

[M+K]+

561.15682

214.5

[M+H-H2O]+

505.19092

214.2

[M+HCOO]-

567.19186

237.1

[M+CH3COO]-

581.20751

244.1

[M+Na-2H]-

543.16833

230.4

[M]+

522.19311

226.5

[M]-

522.19421

226.5

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

3'-methoxy-4'-(3-nitro-9-acridinylamino)-1-heptanesulfonanilide hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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