CID 166101

70161-19-2

Structural Information

Molecular Formula
C38H26N2O10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NC4=CC=C(C=C4)OC5=CC=CC=C5S(=O)(=O)O)NC6=CC=C(C=C6)OC7=CC=CC=C7S(=O)(=O)O
InChI
InChI=1S/C38H26N2O10S2/c41-37-27-7-1-2-8-28(27)38(42)36-30(40-24-15-19-26(20-16-24)50-32-10-4-6-12-34(32)52(46,47)48)22-21-29(35(36)37)39-23-13-17-25(18-14-23)49-31-9-3-5-11-33(31)51(43,44)45/h1-22,39-40H,(H,43,44,45)(H,46,47,48)
InChIKey
VEBRRICGUPHMAK-UHFFFAOYSA-N
Compound name
2-[4-[[9,10-dioxo-4-[4-(2-sulfophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.1029 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.11018 255.8
[M+Na]+ 757.09212 269.9
[M+NH4]+ 752.13672 258.9
[M+K]+ 773.06606 260.1
[M-H]- 733.09562 264.1
[M+Na-2H]- 755.07757 267.4
[M]+ 734.10235 261.1
[M]- 734.10345 261.1
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.