CID 117116

1-((4-nonoxyphenyl)amino)-4-hydroxyanthraquinone

Structural Information

Molecular Formula
C29H31NO4
SMILES
CCCCCCCCCOC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C29H31NO4/c1-2-3-4-5-6-7-10-19-34-21-15-13-20(14-16-21)30-24-17-18-25(31)27-26(24)28(32)22-11-8-9-12-23(22)29(27)33/h8-9,11-18,30-31H,2-7,10,19H2,1H3
InChIKey
LDBLFGUVYMSWJD-UHFFFAOYSA-N
Compound name
1-hydroxy-4-(4-nonoxyanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

457.2253 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.23258 213.9
[M+Na]+ 480.21452 219.2
[M-H]- 456.21802 219.8
[M+NH4]+ 475.25912 223.3
[M+K]+ 496.18846 212.2
[M+H-H2O]+ 440.22256 203.1
[M+HCOO]- 502.22350 231.1
[M+CH3COO]- 516.23915 239.2
[M+Na-2H]- 478.19997 215.0
[M]+ 457.22475 217.7
[M]- 457.22585 217.7
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