CID 4212

Mitoxantrone

Structural Information

Molecular Formula
C22H28N4O6
SMILES
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
InChI
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKey
KKZJGLLVHKMTCM-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

6132
References

175137
Patents

444.2009 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.20818 204.0
[M+Na]+ 467.19012 210.5
[M+NH4]+ 462.23472 206.9
[M+K]+ 483.16406 205.9
[M-H]- 443.19362 204.9
[M+Na-2H]- 465.17557 203.4
[M]+ 444.20035 204.4
[M]- 444.20145 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe