CID 87897

9,10-anthracenedione, 1-amino-2-[4-[(hexahydro-2-oxo-1h-azepin-1-yl)methyl]phenoxy]-4-hydroxy-

Structural Information

Molecular Formula
C27H24N2O5
SMILES
C1CCC(=O)N(CC1)CC2=CC=C(C=C2)OC3=C(C4=C(C(=C3)O)C(=O)C5=CC=CC=C5C4=O)N
InChI
InChI=1S/C27H24N2O5/c28-25-21(14-20(30)23-24(25)27(33)19-7-4-3-6-18(19)26(23)32)34-17-11-9-16(10-12-17)15-29-13-5-1-2-8-22(29)31/h3-4,6-7,9-12,14,30H,1-2,5,8,13,15,28H2
InChIKey
MUABDJUHEPDWHI-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-[4-[(2-oxoazepan-1-yl)methyl]phenoxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

456.16852 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17580 213.4
[M+Na]+ 479.15774 219.0
[M-H]- 455.16124 222.5
[M+NH4]+ 474.20234 220.7
[M+K]+ 495.13168 218.3
[M+H-H2O]+ 439.16578 203.8
[M+HCOO]- 501.16672 226.5
[M+CH3COO]- 515.18237 220.2
[M+Na-2H]- 477.14319 212.5
[M]+ 456.16797 208.4
[M]- 456.16907 208.4
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

patents stripe