CID 173492

75949-73-4

Structural Information

Molecular Formula
C35H32N8O8S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)CC4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=C(C=C6)S(=O)(=O)O)C)C
InChI
InChI=1S/C35H32N8O8S2/c1-20-17-28(52(46,47)48)13-15-30(20)42-34(44)32(22(3)40-42)38-36-26-9-5-24(6-10-26)19-25-7-11-27(12-8-25)37-39-33-23(4)41-43(35(33)45)31-16-14-29(18-21(31)2)53(49,50)51/h5-18,32-33H,19H2,1-4H3,(H,46,47,48)(H,49,50,51)
InChIKey
XZNOMKQKNBDGBD-UHFFFAOYSA-N
Compound name
3-methyl-4-[3-methyl-4-[[4-[[4-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.17847 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.18575 259.4
[M+Na]+ 779.16769 266.6
[M+NH4]+ 774.21229 263.4
[M+K]+ 795.14163 263.0
[M-H]- 755.17119 257.9
[M+Na-2H]- 777.15314 273.9
[M]+ 756.17792 261.8
[M]- 756.17902 261.8
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.