CID 44144786

84057-97-6

Structural Information

Molecular Formula
C28H23N3O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)
InChIKey
IIASHFJAQFNMCA-UHFFFAOYSA-N
Compound name
1-amino-4-[2-methyl-5-[(4-methylphenyl)sulfonylamino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

577.0977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.10498 228.0
[M+Na]+ 600.08692 239.4
[M+NH4]+ 595.13152 231.9
[M+K]+ 616.06086 230.9
[M-H]- 576.09042 233.0
[M+Na-2H]- 598.07237 235.0
[M]+ 577.09715 231.8
[M]- 577.09825 231.8
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