CID 136033703

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

Structural Information

Molecular Formula
C34H25N7O14S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=C(C5=CC(=C(C=C5C=C4)N=NC6=C(C=CC(=C6)S(=O)(=O)N)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N7O14S3/c35-56(48,49)19-7-10-27(42)25(14-19)39-40-26-12-16-5-9-24(31(43)22(16)15-28(26)57(50,51)52)37-34(47)36-18-6-8-20-17(11-18)13-29(58(53,54)55)30(32(20)44)41-38-23-4-2-1-3-21(23)33(45)46/h1-15,42-44H,(H,45,46)(H2,35,48,49)(H2,36,37,47)(H,50,51,52)(H,53,54,55)
InChIKey
JONYHKPEFRPCTN-UHFFFAOYSA-N
Compound name
2-[[1-hydroxy-6-[[1-hydroxy-6-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.06213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.06941 257.7
[M+Na]+ 874.05135 265.5
[M+NH4]+ 869.09595 263.7
[M+K]+ 890.02529 262.5
[M-H]- 850.05485 258.4
[M+Na-2H]- 872.03680 285.3
[M]+ 851.06158 262.2
[M]- 851.06268 262.2
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.