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 280.4
[M+Na]+ 874.05135 292.5
[M-H]- 850.05485 285.5
[M+NH4]+ 869.09595 287.3
[M+K]+ 890.02529 282.2
[M+H-H2O]+ 834.05939 265.5
[M+HCOO]- 896.06033 287.7
[M+CH3COO]- 910.07598 290.1
[M+Na-2H]- 872.03680 308.4
[M]+ 851.06158 324.4
[M]- 851.06268 324.4
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.