CID 88431

4-((p-(2-hydroxyethyl)phenyl)amino)-5-amino-1,8-dihydroxyanthraquinone

Structural Information

Molecular Formula
C22H18N2O5
SMILES
C1=CC(=CC=C1CCO)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)N)O
InChI
InChI=1S/C22H18N2O5/c23-13-5-7-15(26)19-17(13)21(28)18-14(6-8-16(27)20(18)22(19)29)24-12-3-1-11(2-4-12)9-10-25/h1-8,24-27H,9-10,23H2
InChIKey
SGJSHHCMRQXBKZ-UHFFFAOYSA-N
Compound name
1-amino-4,5-dihydroxy-8-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.12158 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.128856 189.8
[M+Na]+ 413.110798 198.1
[M-H]- 389.114304 194.7
[M+NH4]+ 408.155403 200.6
[M+K]+ 429.084738 192.2
[M+H-H2O]+ 373.118840 181.2
[M+HCOO]- 435.119781 206.9
[M+CH3COO]- 449.135431 225.1
[M+Na-2H]- 411.096246 192.4
[M]+ 390.12103142 189.0
[M]- 390.12212858 189.0
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