CID 135484928

Nsc676576

Structural Information

Molecular Formula
C34H24N4O8S4
SMILES
C1=CC2=C(C(=C(C=C2)C(=S)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=S)C5=C(C6=C(C=CC=N6)C=C5)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1
InChI
InChI=1S/C34H24N4O8S4/c39-31-25(13-9-21-3-1-15-35-29(21)31)33(47)37-23-11-7-19(27(17-23)49(41,42)43)5-6-20-8-12-24(18-28(20)50(44,45)46)38-34(48)26-14-10-22-4-2-16-36-30(22)32(26)40/h1-18,39-40H,(H,37,47)(H,38,48)(H,41,42,43)(H,44,45,46)/b6-5+
InChIKey
DBYPJSUIFJDOLB-AATRIKPKSA-N
Compound name
5-[(8-hydroxyquinoline-7-carbothioyl)amino]-2-[(E)-2-[4-[(8-hydroxyquinoline-7-carbothioyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.04767 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.05495 246.7
[M+Na]+ 767.03689 248.5
[M-H]- 743.04039 247.3
[M+NH4]+ 762.08149 238.9
[M+K]+ 783.01083 238.3
[M+H-H2O]+ 727.04493 239.3
[M+HCOO]- 789.04587 239.1
[M+CH3COO]- 803.06152 245.4
[M+Na-2H]- 765.02234 261.0
[M]+ 744.04712 246.0
[M]- 744.04822 246.0
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.