CID 9955116

Banoxantrone

Structural Information

Molecular Formula
C22H28N4O6
SMILES
C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-]
InChI
InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3
InChIKey
YZBAXVICWUUHGG-UHFFFAOYSA-N
Compound name
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

75
References

1048
Patents

444.2009 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.20818 196.5
[M+Na]+ 467.19012 199.4
[M-H]- 443.19362 198.6
[M+NH4]+ 462.23472 204.6
[M+K]+ 483.16406 186.5
[M+H-H2O]+ 427.19816 198.0
[M+HCOO]- 489.19910 213.1
[M+CH3COO]- 503.21475 225.0
[M+Na-2H]- 465.17557 208.7
[M]+ 444.20035 193.8
[M]- 444.20145 193.8
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.