CID 165539

Cuprate(3-), (mu-(2-(2-(1-(hydroxy-kappao)-6-((((5-(hydroxy-kappao)-6-(2-(2-(hydroxy-kappao)-5-sulfophenyl)diazenyl-kappan1)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-3-sulfo-2-naphthalenyl)diazenyl-kappan1)benzoato(7-)-kappao))di-, sodium (1:3)

Structural Information

Molecular Formula
C34H24N6O15S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N6O15S3/c41-26-10-7-20(56(47,48)49)15-25(26)38-40-30-28(58(53,54)55)14-17-12-19(6-9-22(17)32(30)43)36-34(46)35-18-5-8-21-16(11-18)13-27(57(50,51)52)29(31(21)42)39-37-24-4-2-1-3-23(24)33(44)45/h1-15,41-43H,(H,44,45)(H2,35,36,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
XCGGOXFIUJLDRZ-UHFFFAOYSA-N
Compound name
2-[[1-hydroxy-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.0462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.05348 277.5
[M+Na]+ 875.03542 289.7
[M-H]- 851.03892 282.7
[M+NH4]+ 870.08002 284.3
[M+K]+ 891.00936 278.3
[M+H-H2O]+ 835.04346 262.8
[M+HCOO]- 897.04440 284.9
[M+CH3COO]- 911.06005 287.3
[M+Na-2H]- 873.02087 303.9
[M]+ 852.04565 319.7
[M]- 852.04675 319.7
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.