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

6139
References

133290
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

literature stripe

Patent stripe

patents stripe