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 274.9
[M+Na]+ 779.16769 268.4
[M-H]- 755.17119 254.3
[M+NH4]+ 774.21229 269.6
[M+K]+ 795.14163 275.5
[M+H-H2O]+ 739.17573 264.7
[M+HCOO]- 801.17667 260.7
[M+CH3COO]- 815.19232 294.7
[M+Na-2H]- 777.15314 264.5
[M]+ 756.17792 288.1
[M]- 756.17902 288.1
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.