CID 109610

Cuprate(3-), (mu-(3-(2-(3,3'-di(hydroxy-kappao)-4'-(2-(2-(hydroxy-kappao)-8-hydroxy-6-sulfo-1-naphthalenyl)diazenyl-kappan1)(1,1'-biphenyl)-4-yl)diazenyl-kappan1)-4-(hydroxy-kappao)-5-hydroxy-2,7-naphthalenedisulfonato(7-)))di-, sodium (1:3)

Structural Information

Molecular Formula
C32H24N4O15S3
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)O)NNC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)O)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)O
InChI
InChI=1S/C32H24N4O15S3/c37-22-5-2-14(9-21(22)34-36-31-27(54(49,50)51)11-17-8-19(53(46,47)48)13-26(41)29(17)32(31)42)15-1-4-20(24(39)10-15)33-35-30-23(38)6-3-16-7-18(52(43,44)45)12-25(40)28(16)30/h1-13,34,36-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
SYRUQBXNDVBBQL-UHFFFAOYSA-N
Compound name
3-[2-[5-[4-[(2,8-dihydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

800.04004 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.04732 269.8
[M+Na]+ 823.02926 283.8
[M-H]- 799.03276 273.7
[M+NH4]+ 818.07386 276.6
[M+K]+ 839.00320 271.8
[M+H-H2O]+ 783.03730 256.7
[M+HCOO]- 845.03824 277.4
[M+CH3COO]- 859.05389 280.2
[M+Na-2H]- 821.01471 292.6
[M]+ 800.03949 307.1
[M]- 800.04059 307.1
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.