CID 368027

Nsc638354

Structural Information

Molecular Formula
C32H24N6O10S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)C4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)OC
InChI
InChI=1S/C32H24N6O10S2/c1-47-25-13-17(35-37-23-15-27(49(41,42)43)21-5-3-11-33-29(21)31(23)39)7-9-19(25)20-10-8-18(14-26(20)48-2)36-38-24-16-28(50(44,45)46)22-6-4-12-34-30(22)32(24)40/h3-16,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
XSQSGBSBTHLZSM-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[4-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-methoxyphenyl]-3-methoxyphenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.09955 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.10683 254.8
[M+Na]+ 739.08877 267.6
[M-H]- 715.09227 254.6
[M+NH4]+ 734.13337 260.0
[M+K]+ 755.06271 252.2
[M+H-H2O]+ 699.09681 242.9
[M+HCOO]- 761.09775 261.2
[M+CH3COO]- 775.11340 285.1
[M+Na-2H]- 737.07422 272.4
[M]+ 716.09900 291.4
[M]- 716.10010 291.4
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.