Teloxantrone (C21H25N5O4)

Structural Information

Molecular Formula

SMILES

CNCCN=C1C=CC2=C3C1=C(C4=C(C=CC(=O)C4=C3NN2CCNCCO)O)O

InChI

InChI=1S/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-23,25,27,29-30H,6-11H2,1H3

InChIKey

WOPAVGQTOMNFGS-UHFFFAOYSA-N

Compound name

6,8-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(methylamino)ethylimino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,4,6,8,11,13(16)-hexaen-3-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]+	412.197916	193.9
[M+Na]+	434.179858	202.6
[M-H]-	410.183364	194.4
[M+NH4]+	429.224463	204.9
[M+K]+	450.153798	195.9
[M+H-H2O]+	394.187900	185.6
[M+HCOO]-	456.188841	212.5
[M+CH3COO]-	470.204491	230.8
[M+Na-2H]-	432.165306	200.1
[M]+	411.19009142	199.0
[M]-	411.19118858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.197916

193.9

[M+Na]+

434.179858

202.6

[M-H]-

410.183364

194.4

[M+NH4]+

429.224463

204.9

[M+K]+

450.153798

195.9

[M+H-H2O]+

394.187900

185.6

[M+HCOO]-

456.188841

212.5

[M+CH3COO]-

470.204491

230.8

[M+Na-2H]-

432.165306

200.1

[M]+

411.19009142

199.0

[M]-

411.19118858

199.0

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

Teloxantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe