PubChemLite - Banoxantrone (C22H28N4O6)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Banoxantrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe