CID 77363

1,5-diamino-4,8-dihydroxy-3-(4-(acetyloxy)phenyl)-9,10-anthracenedione

Structural Information

Molecular Formula
C22H16N2O6
SMILES
CC(=O)OC1=CC=C(C=C1)C2=CC(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)N)N
InChI
InChI=1S/C22H16N2O6/c1-9(25)30-11-4-2-10(3-5-11)12-8-14(24)17-19(20(12)27)22(29)16-13(23)6-7-15(26)18(16)21(17)28/h2-8,26-27H,23-24H2,1H3
InChIKey
ODMIJAPLDKMEPD-UHFFFAOYSA-N
Compound name
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

404.10083 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10811 193.7
[M+Na]+ 427.09005 202.9
[M-H]- 403.09355 199.9
[M+NH4]+ 422.13465 204.3
[M+K]+ 443.06399 198.6
[M+H-H2O]+ 387.09809 185.0
[M+HCOO]- 449.09903 210.9
[M+CH3COO]- 463.11468 230.4
[M+Na-2H]- 425.07550 193.9
[M]+ 404.10028 194.1
[M]- 404.10138 194.1
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