CID 17574

2666-17-3

Structural Information

Molecular Formula
C23H19N3O6S
SMILES
CC(=O)N(C)C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C23H19N3O6S/c1-12(27)26(2)14-9-7-13(8-10-14)25-17-11-18(33(30,31)32)21(24)20-19(17)22(28)15-5-3-4-6-16(15)23(20)29/h3-11,25H,24H2,1-2H3,(H,30,31,32)
InChIKey
WSRPJLLCAIEYPG-UHFFFAOYSA-N
Compound name
4-[4-[acetyl(methyl)amino]anilino]-1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

181
Patents

465.09946 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.106736 204.0
[M+Na]+ 488.088678 210.5
[M-H]- 464.092184 211.6
[M+NH4]+ 483.133283 212.9
[M+K]+ 504.062618 207.1
[M+H-H2O]+ 448.096720 195.3
[M+HCOO]- 510.097661 218.1
[M+CH3COO]- 524.113311 243.8
[M+Na-2H]- 486.074126 207.7
[M]+ 465.09891142 207.5
[M]- 465.10000858 207.5
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