CID 3021073

85959-24-6

Structural Information

Molecular Formula
C28H20N6O9S2
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N6O9S2/c35-26-13-22(45(41,42)43)12-16-11-20(7-10-23(16)26)32-34-25-14-24(27(36)15-28(25)37)33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40/h1-15,35-37H,(H,38,39,40)(H,41,42,43)
InChIKey
CPEFPWUAGFRQJC-UHFFFAOYSA-N
Compound name
7-[[2,4-dihydroxy-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.0733 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.08058 239.6
[M+Na]+ 671.06252 243.1
[M-H]- 647.06602 251.9
[M+NH4]+ 666.10712 238.7
[M+K]+ 687.03646 240.2
[M+H-H2O]+ 631.07056 227.0
[M+HCOO]- 693.07150 256.1
[M+CH3COO]- 707.08715 278.1
[M+Na-2H]- 669.04797 277.1
[M]+ 648.07275 245.7
[M]- 648.07385 245.7
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.