CID 134019

Pixantrone

Structural Information

Molecular Formula

C₁₇H₁₉N₅O₂

SMILES

C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN

InChI

InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

InChIKey

PEZPMAYDXJQYRV-UHFFFAOYSA-N

Compound name

6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 106
References: 20760
Patents: 325.15387 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

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]+	326.161146	171.9
[M+Na]+	348.143088	179.1
[M-H]-	324.146594	175.1
[M+NH4]+	343.187693	185.4
[M+K]+	364.117028	173.8
[M+H-H2O]+	308.151130	163.2
[M+HCOO]-	370.152071	194.1
[M+CH3COO]-	384.167721	222.0
[M+Na-2H]-	346.128536	178.2
[M]+	325.15332142	170.1
[M]-	325.15441858	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe