CID 165339972

Dtxsid50905071

Structural Information

Molecular Formula
C32H27N9O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)O)N=NC4=C(NN(C4=O)C5=CC=CC=C5)C)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C32H27N9O8S2/c1-19-29(31(43)41(38-19)24-12-14-25(15-13-24)51(47,48)49)35-33-21-8-10-22(11-9-21)39-50(45,46)26-16-17-28(42)27(18-26)34-36-30-20(2)37-40(32(30)44)23-6-4-3-5-7-23/h3-18,29,37,39,42H,1-2H3,(H,47,48,49)
InChIKey
VQWARCLUEAIUHC-UHFFFAOYSA-N
Compound name
4-[4-[[4-[[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-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

729.1424 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.14968 251.7
[M+Na]+ 752.13162 265.0
[M-H]- 728.13512 250.9
[M+NH4]+ 747.17622 256.8
[M+K]+ 768.10556 254.5
[M+H-H2O]+ 712.13966 233.0
[M+HCOO]- 774.14060 257.8
[M+CH3COO]- 788.15625 260.9
[M+Na-2H]- 750.11707 261.8
[M]+ 729.14185 286.9
[M]- 729.14295 286.9
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.