CID 5351322

Bisantrene

Structural Information

Molecular Formula
C22H22N8
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

compound 2d structure
5
Annotation Hits

128
References

37396
Patents

398.19675 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.