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 270.7
[M+Na]+ 882.99622 285.7
[M-H]- 858.99972 275.9
[M+NH4]+ 878.04082 278.1
[M+K]+ 898.97016 271.3
[M+H-H2O]+ 843.00426 258.8
[M+HCOO]- 905.00520 278.9
[M+CH3COO]- 919.02085 281.5
[M+Na-2H]- 880.98167 292.2
[M]+ 860.00645 310.0
[M]- 860.00755 310.0
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.