CID 135484920

Nsc673317

Structural Information

Molecular Formula
C34H22N6O12S2
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H22N6O12S2/c41-31-25(15-27(53(47,48)49)21-3-1-11-35-29(21)31)39-37-19-9-7-17(23(13-19)33(43)44)5-6-18-8-10-20(14-24(18)34(45)46)38-40-26-16-28(54(50,51)52)22-4-2-12-36-30(22)32(26)42/h1-16,41-42H,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/b6-5+,39-37?,40-38?
InChIKey
MEHBGBHSGOSULA-GWJYQMCFSA-N
Compound name
2-[(E)-2-[2-carboxy-4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]phenyl]ethenyl]-5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.0737 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.08098 257.4
[M+Na]+ 793.06292 268.8
[M-H]- 769.06642 258.6
[M+NH4]+ 788.10752 262.6
[M+K]+ 809.03686 254.0
[M+H-H2O]+ 753.07096 240.5
[M+HCOO]- 815.07190 263.7
[M+CH3COO]- 829.08755 266.9
[M+Na-2H]- 791.04837 276.7
[M]+ 770.07315 296.0
[M]- 770.07425 296.0
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.