CID 3024132

Dtxsid80915901

Structural Information

Molecular Formula
C26H18N2O6S
SMILES
C1=CC=C(C=C1)NC2=C(C3=C(C(=C2)NC4=CC=CC=C4S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)O
InChI
InChI=1S/C26H18N2O6S/c29-24-16-10-4-5-11-17(16)25(30)23-22(24)19(28-18-12-6-7-13-21(18)35(32,33)34)14-20(26(23)31)27-15-8-2-1-3-9-15/h1-14,27-28,31H,(H,32,33,34)
InChIKey
NMVRAPAPXFGXRT-UHFFFAOYSA-N
Compound name
2-[(3-anilino-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.08856 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09584 208.9
[M+Na]+ 509.07778 215.9
[M-H]- 485.08128 217.4
[M+NH4]+ 504.12238 215.8
[M+K]+ 525.05172 209.9
[M+H-H2O]+ 469.08582 199.1
[M+HCOO]- 531.08676 222.0
[M+CH3COO]- 545.10241 216.3
[M+Na-2H]- 507.06323 215.1
[M]+ 486.08801 210.8
[M]- 486.08911 210.8
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.