CID 136144502

75214-71-0

Structural Information

Molecular Formula
C32H27N9O11S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C32H27N9O11S3/c1-18-29(31(43)40(37-18)22-7-11-24(12-8-22)54(47,48)49)35-33-20-3-5-21(6-4-20)39-53(45,46)26-15-16-28(42)27(17-26)34-36-30-19(2)38-41(32(30)44)23-9-13-25(14-10-23)55(50,51)52/h3-17,29-30,39,42H,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKey
CFNGEZULOYPNEW-UHFFFAOYSA-N
Compound name
4-[4-[[4-[[4-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]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

809.09924 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.10652 258.5
[M+Na]+ 832.08846 266.8
[M+NH4]+ 827.13306 263.4
[M+K]+ 848.06240 262.9
[M-H]- 808.09196 257.9
[M+Na-2H]- 830.07391 276.2
[M]+ 809.09869 261.9
[M]- 809.09979 261.9
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.