CID 171781

9,10-anthracenedione, 1-amino-4-hydroxy-2-(4-(1-methyl-1-phenylethyl)phenoxy)-

Structural Information

Molecular Formula
C29H23NO4
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC3=C(C4=C(C(=C3)O)C(=O)C5=CC=CC=C5C4=O)N
InChI
InChI=1S/C29H23NO4/c1-29(2,17-8-4-3-5-9-17)18-12-14-19(15-13-18)34-23-16-22(31)24-25(26(23)30)28(33)21-11-7-6-10-20(21)27(24)32/h3-16,31H,30H2,1-2H3
InChIKey
MYOBSOZRFRGEFN-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-[4-(2-phenylpropan-2-yl)phenoxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.16272 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.17000 211.8
[M+Na]+ 472.15194 219.3
[M-H]- 448.15544 221.5
[M+NH4]+ 467.19654 220.8
[M+K]+ 488.12588 212.9
[M+H-H2O]+ 432.15998 200.7
[M+HCOO]- 494.16092 227.6
[M+CH3COO]- 508.17657 219.9
[M+Na-2H]- 470.13739 214.4
[M]+ 449.16217 211.9
[M]- 449.16327 211.9
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.