CID 166352

72927-70-9

Structural Information

Molecular Formula
C32H26N8O14S4
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C32H26N8O14S4/c1-17-29(31(41)39(37-17)21-5-9-23(10-6-21)55(43,44)45)35-33-19-3-13-25(27(15-19)57(49,50)51)26-14-4-20(16-28(26)58(52,53)54)34-36-30-18(2)38-40(32(30)42)22-7-11-24(12-8-22)56(46,47)48/h3-16,29-30H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
OLVWUHJTNDWHFJ-UHFFFAOYSA-N
Compound name
5-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.0451 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.05238 260.4
[M+Na]+ 897.03432 269.2
[M+NH4]+ 892.07892 265.5
[M+K]+ 913.00826 266.3
[M-H]- 873.03782 260.3
[M+Na-2H]- 895.01977 280.5
[M]+ 874.04455 264.0
[M]- 874.04565 264.0
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.