PubChemLite - Bisantrene (C22H22N8)

Structural Information

Molecular Formula

SMILES

C1NC(=NC1)N/N=C/C2=C3C(=C(C4=CC=CC=C24)/C=N/NC5=NCCN5)C=CC=C3

InChI

InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+

InChIKey

NJSMWLQOCQIOPE-OCHFTUDZSA-N

Compound name

N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine

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]+	399.20403	182.7
[M+Na]+	421.18597	188.6
[M-H]-	397.18947	189.8
[M+NH4]+	416.23057	192.4
[M+K]+	437.15991	180.3
[M+H-H2O]+	381.19401	170.9
[M+HCOO]-	443.19495	204.9
[M+CH3COO]-	457.21060	191.2
[M+Na-2H]-	419.17142	190.1
[M]+	398.19620	179.5
[M]-	398.19730	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20403

182.7

[M+Na]+

421.18597

188.6

[M-H]-

397.18947

189.8

[M+NH4]+

416.23057

192.4

[M+K]+

437.15991

180.3

[M+H-H2O]+

381.19401

170.9

[M+HCOO]-

443.19495

204.9

[M+CH3COO]-

457.21060

191.2

[M+Na-2H]-

419.17142

190.1

[M]+

398.19620

179.5

[M]-

398.19730

179.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bisantrene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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