CID 166306

72828-65-0

Structural Information

Molecular Formula
C38H34Cl2N8O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C3(CCCCC3)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=CC(=C6)S(=O)(=O)O)Cl)C)C7=C(C=CC(=C7)S(=O)(=O)O)Cl
InChI
InChI=1S/C38H34Cl2N8O8S2/c1-22-34(36(49)47(45-22)32-20-28(57(51,52)53)14-16-30(32)39)43-41-26-10-6-24(7-11-26)38(18-4-3-5-19-38)25-8-12-27(13-9-25)42-44-35-23(2)46-48(37(35)50)33-21-29(58(54,55)56)15-17-31(33)40/h6-17,20-21,34-35H,3-5,18-19H2,1-2H3,(H,51,52,53)(H,54,55,56)
InChIKey
DLKHFQBSDPCDNS-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-[[4-[1-[4-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]cyclohexyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

864.13184 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.13912 230.6
[M+Na]+ 887.12106 245.1
[M-H]- 863.12456 231.2
[M+NH4]+ 882.16566 236.3
[M+K]+ 903.09500 231.8
[M+H-H2O]+ 847.12910 213.4
[M+HCOO]- 909.13004 237.9
[M+CH3COO]- 923.14569 241.5
[M+Na-2H]- 885.10651 245.4
[M]+ 864.13129 264.0
[M]- 864.13239 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.