PubChemLite - Piroxantrone (C21H25N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=NCCCN)C2=C(C3=C(C=CC(=O)C3=C4C2=C1N(N4)CCNCCO)O)O

InChI

InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23,25,27,29-30H,1,6-11,22H2

InChIKey

UKNVCOILWOLTLJ-UHFFFAOYSA-N

Compound name

10-(3-aminopropylimino)-6,8-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-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]+	412.19792	197.5
[M+Na]+	434.17986	208.1
[M+NH4]+	429.22446	201.9
[M+K]+	450.15380	203.9
[M-H]-	410.18336	198.3
[M+Na-2H]-	432.16531	198.0
[M]+	411.19009	198.7
[M]-	411.19119	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.19792

197.5

[M+Na]+

434.17986

208.1

[M+NH4]+

429.22446

201.9

[M+K]+

450.15380

203.9

[M-H]-

410.18336

198.3

[M+Na-2H]-

432.16531

198.0

[M]+

411.19009

198.7

[M]-

411.19119

198.7

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

Piroxantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe