CID 5468140

Nsc665034

Structural Information

Molecular Formula
C34H24N4O10S2
SMILES
C1=CC2=C(C(=C(C=C2)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=C(C6=C(C=CC=N6)C=C5)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1
InChI
InChI=1S/C34H24N4O10S2/c39-31-25(13-9-21-3-1-15-35-29(21)31)33(41)37-23-11-7-19(27(17-23)49(43,44)45)5-6-20-8-12-24(18-28(20)50(46,47)48)38-34(42)26-14-10-22-4-2-16-36-30(22)32(26)40/h1-18,39-40H,(H,37,41)(H,38,42)(H,43,44,45)(H,46,47,48)/b6-5+
InChIKey
NOZCBZBLBPVTML-AATRIKPKSA-N
Compound name
5-[(8-hydroxyquinoline-7-carbonyl)amino]-2-[(E)-2-[4-[(8-hydroxyquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.0934 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.10068 249.0
[M+Na]+ 735.08262 256.0
[M-H]- 711.08612 244.2
[M+NH4]+ 730.12722 241.6
[M+K]+ 751.05656 247.1
[M+H-H2O]+ 695.09066 238.5
[M+HCOO]- 757.09160 250.3
[M+CH3COO]- 771.10725 272.1
[M+Na-2H]- 733.06807 259.5
[M]+ 712.09285 280.7
[M]- 712.09395 280.7
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.