CID 105999

Cuprate(3-), (4-(hydroxy-kappao)-7-((((5-hydroxy-6-(2-(2-(hydroxy-kappao)-5-sulfophenyl)diazenyl-kappan1)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-3-(2-(2-methoxyphenyl)diazenyl)-2-naphthalenesulfonato(5-))-, sodium (1:3)

Structural Information

Molecular Formula
C34H26N6O14S3
SMILES
COC1=CC=CC=C1N=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/C34H26N6O14S3/c1-54-27-5-3-2-4-24(27)37-39-30-28(56(48,49)50)14-17-12-19(6-9-22(17)32(30)42)35-34(44)36-20-7-10-23-18(13-20)15-29(57(51,52)53)31(33(23)43)40-38-25-16-21(55(45,46)47)8-11-26(25)41/h2-16,41-43H,1H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
VITHKCONFQACOC-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.0669 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.074176 278.0
[M+Na]+ 861.056118 290.9
[M-H]- 837.059624 282.5
[M+NH4]+ 856.100723 284.8
[M+K]+ 877.030058 279.1
[M+H-H2O]+ 821.064160 263.5
[M+HCOO]- 883.065101 285.4
[M+CH3COO]- 897.080751 287.9
[M+Na-2H]- 859.041566 303.6
[M]+ 838.06635142 319.8
[M]- 838.06744858 319.8
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.