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]+ 769.09048 251.5
[M+Na]+ 791.07242 263.8
[M-H]- 767.07592 252.9
[M+NH4]+ 786.11702 256.8
[M+K]+ 807.04636 247.1
[M+H-H2O]+ 751.08046 234.7
[M+HCOO]- 813.08140 258.2
[M+CH3COO]- 827.09705 261.5
[M+Na-2H]- 789.05787 268.0
[M]+ 768.08265 287.9
[M]- 768.08375 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.