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 252.7
[M+Na]+ 897.03432 267.9
[M-H]- 873.03782 254.8
[M+NH4]+ 892.07892 259.0
[M+K]+ 913.00826 254.0
[M+H-H2O]+ 857.04236 238.5
[M+HCOO]- 919.04330 260.0
[M+CH3COO]- 933.05895 262.9
[M+Na-2H]- 895.01977 262.2
[M]+ 874.04455 287.8
[M]- 874.04565 287.8
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.