CID 135484871

Nsc648799

Structural Information

Molecular Formula
C36H26N6O10S2
SMILES
CC(=O)C1=CC(=C(C2=C1C=CC=N2)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C6C(=C5C(=O)C)C=CC=N6)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26N6O10S2/c1-19(43)27-17-29(36(46)35-25(27)5-3-14-38-35)42-40-24-12-10-22(32(16-24)54(50,51)52)8-7-21-9-11-23(15-31(21)53(47,48)49)39-41-28-18-30(45)34-26(6-4-13-37-34)33(28)20(2)44/h3-18,45-46H,1-2H3,(H,47,48,49)(H,50,51,52)/b8-7+,41-39?,42-40?
InChIKey
GEHQOSINIPCMSV-GLCAUQLNSA-N
Compound name
5-[(5-acetyl-8-hydroxyquinolin-6-yl)diazenyl]-2-[(E)-2-[4-[(5-acetyl-8-hydroxyquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.1152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.12248 258.6
[M+Na]+ 789.10442 271.0
[M-H]- 765.10792 260.3
[M+NH4]+ 784.14902 264.3
[M+K]+ 805.07836 254.6
[M+H-H2O]+ 749.11246 241.7
[M+HCOO]- 811.11340 265.4
[M+CH3COO]- 825.12905 295.1
[M+Na-2H]- 787.08987 278.5
[M]+ 766.11465 299.7
[M]- 766.11575 299.7
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.