CID 105382

66736-54-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

175
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 199.5
[M+Na]+ 474.07302 206.5
[M-H]- 450.07652 205.9
[M+NH4]+ 469.11762 208.5
[M+K]+ 490.04696 201.8
[M+H-H2O]+ 434.08106 191.1
[M+HCOO]- 496.08200 213.6
[M+CH3COO]- 510.09765 238.1
[M+Na-2H]- 472.05847 204.3
[M]+ 451.08325 201.6
[M]- 451.08435 201.6
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