CID 22936

6247-34-3

Structural Information

Molecular Formula
C22H17N3O6S
SMILES
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)
InChIKey
CKDSSRXGNPFPPZ-UHFFFAOYSA-N
Compound name
4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2422
Patents

451.0838 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09108 199.9
[M+Na]+ 474.07302 210.7
[M+NH4]+ 469.11762 204.6
[M+K]+ 490.04696 204.3
[M-H]- 450.07652 203.3
[M+Na-2H]- 472.05847 204.7
[M]+ 451.08325 202.5
[M]- 451.08435 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe