CID 3021225

88329-78-6

Structural Information

Molecular Formula
C23H19N3O6S
SMILES
CCC(=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/C23H19N3O6S/c1-2-18(27)26-13-9-7-12(8-10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-5-3-4-6-15(14)23(20)29/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)
InChIKey
SZIAGPLOSYFONP-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-[4-(propanoylamino)anilino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

465.09946 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.106736 203.6
[M+Na]+ 488.088678 210.2
[M-H]- 464.092184 209.8
[M+NH4]+ 483.133283 212.0
[M+K]+ 504.062618 205.3
[M+H-H2O]+ 448.096720 195.0
[M+HCOO]- 510.097661 217.4
[M+CH3COO]- 524.113311 241.0
[M+Na-2H]- 486.074126 208.0
[M]+ 465.09891142 206.0
[M]- 465.10000858 206.0
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