CID 166318

72828-88-7

Structural Information

Molecular Formula
C31H28N2O6S
SMILES
CCC1=C(C(=C(C(=C1)C)S(=O)(=O)O)CC)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=CC=CC=C5
InChI
InChI=1S/C31H28N2O6S/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38)
InChIKey
SSWSQZUBCCOWJV-UHFFFAOYSA-N
Compound name
3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

556.1668 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17408 234.2
[M+Na]+ 579.15602 248.5
[M+NH4]+ 574.20062 239.3
[M+K]+ 595.12996 238.9
[M-H]- 555.15952 240.7
[M+Na-2H]- 577.14147 240.5
[M]+ 556.16625 238.6
[M]- 556.16735 238.6
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.