CID 5468632

Nsc673124

Structural Information

Molecular Formula
C36H24N4O12S2
SMILES
C1=CC2=C(C(=C(C=C2C=O)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)C=O)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1
InChI
InChI=1S/C36H24N4O12S2/c41-17-21-13-27(33(43)31-25(21)3-1-11-37-31)35(45)39-23-9-7-19(29(15-23)53(47,48)49)5-6-20-8-10-24(16-30(20)54(50,51)52)40-36(46)28-14-22(18-42)26-4-2-12-38-32(26)34(28)44/h1-18,43-44H,(H,39,45)(H,40,46)(H,47,48,49)(H,50,51,52)/b6-5+
InChIKey
JNCROVDKXXINPT-AATRIKPKSA-N
Compound name
5-[(5-formyl-8-hydroxyquinoline-7-carbonyl)amino]-2-[(E)-2-[4-[(5-formyl-8-hydroxyquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.0832 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.090476 251.5
[M+Na]+ 791.072418 263.8
[M-H]- 767.075924 252.9
[M+NH4]+ 786.117023 256.8
[M+K]+ 807.046358 247.1
[M+H-H2O]+ 751.080460 234.7
[M+HCOO]- 813.081401 258.2
[M+CH3COO]- 827.097051 261.5
[M+Na-2H]- 789.057866 268.0
[M]+ 768.08265142 287.9
[M]- 768.08374858 287.9
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.