PubChemLite - Topixantrone (C21H26N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC1=C2C3=C(C=C1)N(N=C3C4=C(C2=O)C=CN=C4)CCNCCO

InChI

InChI=1S/C21H26N6O2/c1-26(2)10-8-24-16-3-4-17-19-18(16)21(29)14-5-6-23-13-15(14)20(19)25-27(17)11-7-22-9-12-28/h3-6,13,22,24,28H,7-12H2,1-2H3

InChIKey

ZHAKYGFJVGCOAE-UHFFFAOYSA-N

Compound name

10-[2-(dimethylamino)ethylamino]-14-[2-(2-hydroxyethylamino)ethyl]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-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]+	395.21901	194.9
[M+Na]+	417.20095	206.2
[M+NH4]+	412.24555	201.0
[M+K]+	433.17489	200.8
[M-H]-	393.20445	197.1
[M+Na-2H]-	415.18640	197.5
[M]+	394.21118	196.8
[M]-	394.21228	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.21901

194.9

[M+Na]+

417.20095

206.2

[M+NH4]+

412.24555

201.0

[M+K]+

433.17489

200.8

[M-H]-

393.20445

197.1

[M+Na-2H]-

415.18640

197.5

[M]+

394.21118

196.8

[M]-

394.21228

196.8

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

Topixantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe