Ledoxantrone (C21H27N5OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C2=C3C(=C4C=CC(=O)C=C4SC3=C(C=C2)NCCN)N1

InChI

InChI=1S/C21H27N5OS/c1-3-25(4-2)11-12-26-17-8-7-16(23-10-9-22)21-19(17)20(24-26)15-6-5-14(27)13-18(15)28-21/h5-8,13,23-24H,3-4,9-12,22H2,1-2H3

InChIKey

IMMFHFBXRWAZGX-UHFFFAOYSA-N

Compound name

10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,6,9,11,13(16)-hexaen-5-one

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]+	398.20091	191.4
[M+Na]+	420.18285	200.2
[M-H]-	396.18635	194.3
[M+NH4]+	415.22745	205.3
[M+K]+	436.15679	193.3
[M+H-H2O]+	380.19089	183.3
[M+HCOO]-	442.19183	207.5
[M+CH3COO]-	456.20748	200.6
[M+Na-2H]-	418.16830	196.1
[M]+	397.19308	198.6
[M]-	397.19418	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.20091

191.4

[M+Na]+

420.18285

200.2

[M-H]-

396.18635

194.3

[M+NH4]+

415.22745

205.3

[M+K]+

436.15679

193.3

[M+H-H2O]+

380.19089

183.3

[M+HCOO]-

442.19183

207.5

[M+CH3COO]-

456.20748

200.6

[M+Na-2H]-

418.16830

196.1

[M]+

397.19308

198.6

[M]-

397.19418

198.6

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

Ledoxantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe