CID 89212

1-amino-2-(2,4-di-sec-butylphenoxy)-4-hydroxyanthraquinone

Structural Information

Molecular Formula
C28H29NO4
SMILES
CCC(C)C1=CC(=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N)C(C)CC
InChI
InChI=1S/C28H29NO4/c1-5-15(3)17-11-12-22(20(13-17)16(4)6-2)33-23-14-21(30)24-25(26(23)29)28(32)19-10-8-7-9-18(19)27(24)31/h7-16,30H,5-6,29H2,1-4H3
InChIKey
DUCHHTQUACAQPU-UHFFFAOYSA-N
Compound name
1-amino-2-[2,4-di(butan-2-yl)phenoxy]-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.20966 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.21694 211.1
[M+Na]+ 466.19888 217.9
[M-H]- 442.20238 217.6
[M+NH4]+ 461.24348 221.3
[M+K]+ 482.17282 212.5
[M+H-H2O]+ 426.20692 201.6
[M+HCOO]- 488.20786 225.9
[M+CH3COO]- 502.22351 240.5
[M+Na-2H]- 464.18433 208.1
[M]+ 443.20911 213.4
[M]- 443.21021 213.4
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