CID 44148165

79665-32-0

Structural Information

Molecular Formula
C34H30N8O8S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)C)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H30N8O8S2/c1-19-5-11-25(12-6-19)41-33(43)31(21(3)39-41)37-35-23-9-15-27(29(17-23)51(45,46)47)28-16-10-24(18-30(28)52(48,49)50)36-38-32-22(4)40-42(34(32)44)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)
InChIKey
AHKXUZPUGDMLKQ-UHFFFAOYSA-N
Compound name
5-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-[4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.1628 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.17008 271.8
[M+Na]+ 765.15202 277.8
[M-H]- 741.15552 289.2
[M+NH4]+ 760.19662 267.1
[M+K]+ 781.12596 273.1
[M+H-H2O]+ 725.16006 261.8
[M+HCOO]- 787.16100 283.6
[M+CH3COO]- 801.17665 292.2
[M+Na-2H]- 763.13747 261.6
[M]+ 742.16225 285.3
[M]- 742.16335 285.3
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.