CID 166085

73309-50-9

Structural Information

Molecular Formula
C23H19N3O6S
SMILES
CC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)NC(=O)C
InChI
InChI=1S/C23H19N3O6S/c1-11-7-8-13(9-16(11)25-12(2)27)26-17-10-18(33(30,31)32)21(24)20-19(17)22(28)14-5-3-4-6-15(14)23(20)29/h3-10,26H,24H2,1-2H3,(H,25,27)(H,30,31,32)
InChIKey
VZGFNDJGSOQWRP-UHFFFAOYSA-N
Compound name
4-(3-acetamido-4-methylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

465.09946 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10674 205.1
[M+Na]+ 488.08868 215.9
[M+NH4]+ 483.13328 209.5
[M+K]+ 504.06262 209.5
[M-H]- 464.09218 208.5
[M+Na-2H]- 486.07413 209.3
[M]+ 465.09891 207.7
[M]- 465.10001 207.7
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