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
1
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]+ 391.12886 187.6
[M+Na]+ 413.11080 195.0
[M-H]- 389.11430 192.6
[M+NH4]+ 408.15540 198.4
[M+K]+ 429.08474 189.2
[M+H-H2O]+ 373.11884 178.8
[M+HCOO]- 435.11978 205.5
[M+CH3COO]- 449.13543 224.0
[M+Na-2H]- 411.09625 192.1
[M]+ 390.12103 187.3
[M]- 390.12213 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.