PubChemLite - Losoxantrone (C22H27N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO

InChI

InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2

InChIKey

YROQEQPFUCPDCP-UHFFFAOYSA-N

Compound name

6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[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]+	426.21358	201.6
[M+Na]+	448.19552	210.9
[M+NH4]+	443.24012	206.2
[M+K]+	464.16946	206.4
[M-H]-	424.19902	202.4
[M+Na-2H]-	446.18097	201.8
[M]+	425.20575	202.6
[M]-	425.20685	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21358

201.6

[M+Na]+

448.19552

210.9

[M+NH4]+

443.24012

206.2

[M+K]+

464.16946

206.4

[M-H]-

424.19902

202.4

[M+Na-2H]-

446.18097

201.8

[M]+

425.20575

202.6

[M]-

425.20685

202.6

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

Losoxantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe