CID 136180176

73514-03-1

Structural Information

Molecular Formula
C33H24N4O16S4
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H24N4O16S4/c38-26-10-16(1-7-24(26)34-36-30-22-5-3-20(54(42,43)44)12-18(22)14-28(32(30)40)56(48,49)50)9-17-2-8-25(27(39)11-17)35-37-31-23-6-4-21(55(45,46)47)13-19(23)15-29(33(31)41)57(51,52)53/h1-8,10-15,38-41H,9H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
DIVHTIJMRBBMPL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-hydroxy-4-[[3-hydroxy-4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

860.007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.01428 255.3
[M+Na]+ 882.99622 262.8
[M+NH4]+ 878.04082 260.0
[M+K]+ 898.97016 261.6
[M-H]- 858.99972 254.9
[M+Na-2H]- 880.98167 282.1
[M]+ 860.00645 258.5
[M]- 860.00755 258.5
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.