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 256.5
[M+Na]+ 757.09212 258.5
[M-H]- 733.09562 267.5
[M+NH4]+ 752.13672 251.4
[M+K]+ 773.06606 255.8
[M+H-H2O]+ 717.10016 243.6
[M+HCOO]- 779.10110 261.8
[M+CH3COO]- 793.11675 258.3
[M+Na-2H]- 755.07757 266.5
[M]+ 734.10235 260.9
[M]- 734.10345 260.9
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.