CID 175464

Dtxsid401341310

Structural Information

Molecular Formula
C35H32N8O9S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)CC4=C(C(=CC=C4)N=NC5=C(NN(C5=O)C6=C(C=C(C=C6)S(=O)(=O)O)C)C)O
InChI
InChI=1S/C35H32N8O9S2/c1-19-16-26(53(47,48)49)12-14-29(19)42-34(45)31(21(3)40-42)38-36-25-10-8-23(9-11-25)18-24-6-5-7-28(33(24)44)37-39-32-22(4)41-43(35(32)46)30-15-13-27(17-20(30)2)54(50,51)52/h5-17,31,41,44H,18H2,1-4H3,(H,47,48,49)(H,50,51,52)
InChIKey
LJPBLOGUAWIEHA-UHFFFAOYSA-N
Compound name
4-[4-[[4-[[2-hydroxy-3-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

772.17334 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.18062 257.5
[M+Na]+ 795.16256 271.7
[M-H]- 771.16606 257.6
[M+NH4]+ 790.20716 262.9
[M+K]+ 811.13650 259.0
[M+H-H2O]+ 755.17060 239.8
[M+HCOO]- 817.17154 263.9
[M+CH3COO]- 831.18719 266.9
[M+Na-2H]- 793.14801 267.6
[M]+ 772.17279 291.9
[M]- 772.17389 291.9
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.