CID 172901

71799-75-2

Structural Information

Molecular Formula
C22H18N2O5
SMILES
CCOC1=CC=C(C=C1)C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O
InChI
InChI=1S/C22H18N2O5/c1-2-29-11-5-3-10(4-6-11)12-9-15(26)18-19(20(12)24)22(28)17-14(25)8-7-13(23)16(17)21(18)27/h3-9,25-26H,2,23-24H2,1H3
InChIKey
PXJLVHHFOHMDIF-UHFFFAOYSA-N
Compound name
1,5-diamino-2-(4-ethoxyphenyl)-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

390.12158 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12886 192.1
[M+Na]+ 413.11080 201.7
[M-H]- 389.11430 198.3
[M+NH4]+ 408.15540 203.6
[M+K]+ 429.08474 196.4
[M+H-H2O]+ 373.11884 183.4
[M+HCOO]- 435.11978 210.0
[M+CH3COO]- 449.13543 228.1
[M+Na-2H]- 411.09625 193.2
[M]+ 390.12103 192.5
[M]- 390.12213 192.5
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