CID 44151567

69008-24-8

Structural Information

Molecular Formula
C27H21N3O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C27H21N3O7S2/c1-15-9-11-18(12-10-15)38(33,34)30-17-6-4-5-16(13-17)29-21-14-22(39(35,36)37)25(28)24-23(21)26(31)19-7-2-3-8-20(19)27(24)32/h2-14,29-30H,28H2,1H3,(H,35,36,37)
InChIKey
WHFXKZAZAHREKX-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[(4-methylphenyl)sulfonylamino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.0821 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.08938 224.8
[M+Na]+ 586.07132 230.6
[M-H]- 562.07482 232.3
[M+NH4]+ 581.11592 228.5
[M+K]+ 602.04526 224.7
[M+H-H2O]+ 546.07936 215.4
[M+HCOO]- 608.08030 232.8
[M+CH3COO]- 622.09595 255.6
[M+Na-2H]- 584.05677 233.1
[M]+ 563.08155 227.8
[M]- 563.08265 227.8
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

No patent data available for this compound.