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	193.3
[M+Na]+	417.20095	200.4
[M-H]-	393.20445	195.2
[M+NH4]+	412.24555	205.0
[M+K]+	433.17489	195.0
[M+H-H2O]+	377.20899	183.1
[M+HCOO]-	439.20993	212.3
[M+CH3COO]-	453.22558	201.8
[M+Na-2H]-	415.18640	199.6
[M]+	394.21118	199.1
[M]-	394.21228	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.21901

193.3

[M+Na]+

417.20095

200.4

[M-H]-

393.20445

195.2

[M+NH4]+

412.24555

205.0

[M+K]+

433.17489

195.0

[M+H-H2O]+

377.20899

183.1

[M+HCOO]-

439.20993

212.3

[M+CH3COO]-

453.22558

201.8

[M+Na-2H]-

415.18640

199.6

[M]+

394.21118

199.1

[M]-

394.21228

199.1

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