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
7
Annotation Hits

6149
References

132683
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 196.5
[M+Na]+ 467.19012 200.2
[M-H]- 443.19362 196.2
[M+NH4]+ 462.23472 204.1
[M+K]+ 483.16406 195.7
[M+H-H2O]+ 427.19816 188.1
[M+HCOO]- 489.19910 213.8
[M+CH3COO]- 503.21475 239.6
[M+Na-2H]- 465.17557 200.2
[M]+ 444.20035 197.2
[M]- 444.20145 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.