CID 109547

Einecs 268-698-1

Structural Information

Molecular Formula
C22H18N2O5
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NCCO
InChI
InChI=1S/C22H18N2O5/c25-11-10-23-13-6-8-15(26)19-17(13)21(28)20-16(27)9-7-14(18(20)22(19)29)24-12-4-2-1-3-5-12/h1-9,23-27H,10-11H2
InChIKey
NGNAFXRFKWRTKB-UHFFFAOYSA-N
Compound name
1-anilino-4,8-dihydroxy-5-(2-hydroxyethylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.12158 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.128856 187.6
[M+Na]+ 413.110798 195.0
[M-H]- 389.114304 192.6
[M+NH4]+ 408.155403 198.4
[M+K]+ 429.084738 189.2
[M+H-H2O]+ 373.118840 178.8
[M+HCOO]- 435.119781 205.5
[M+CH3COO]- 449.135431 224.0
[M+Na-2H]- 411.096246 192.1
[M]+ 390.12103142 187.3
[M]- 390.12212858 187.3
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.