CID 77744

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

Structural Information

Molecular Formula
C27H18N2O6
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC(=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)N)N
InChI
InChI=1S/C27H18N2O6/c28-17-10-11-19(30)22-20(17)26(33)23-21(25(22)32)18(29)12-16(24(23)31)13-6-8-15(9-7-13)35-27(34)14-4-2-1-3-5-14/h1-12,30-31H,28-29H2
InChIKey
UTKGUAAJNFVYMR-UHFFFAOYSA-N
Compound name
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1165 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12378 210.9
[M+Na]+ 489.10572 218.7
[M-H]- 465.10922 219.7
[M+NH4]+ 484.15032 218.1
[M+K]+ 505.07966 213.7
[M+H-H2O]+ 449.11376 200.1
[M+HCOO]- 511.11470 227.3
[M+CH3COO]- 525.13035 218.6
[M+Na-2H]- 487.09117 211.0
[M]+ 466.11595 210.2
[M]- 466.11705 210.2
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