CID 91666517

71113-17-2

Structural Information

Molecular Formula
C41H31Cl4N9O9S2
SMILES
CC1=C(C=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C)N(CC4=CC=CC=C4)C(=O)C5=CC(=CC=C5)N=NC6C(=NN(C6=O)C7=CC(=C(C=C7Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C41H31Cl4N9O9S2/c1-21-12-13-27(47-49-38-23(3)51-54(41(38)57)34-17-31(45)36(19-29(34)43)65(61,62)63)15-32(21)52(20-24-8-5-4-6-9-24)39(55)25-10-7-11-26(14-25)46-48-37-22(2)50-53(40(37)56)33-16-30(44)35(18-28(33)42)64(58,59)60/h4-19,37-38H,20H2,1-3H3,(H,58,59,60)(H,61,62,63)
InChIKey
KPVHLWHCUMEADB-UHFFFAOYSA-N
Compound name
4-[4-[[3-[benzyl-[3-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.044 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.05128 232.7
[M+Na]+ 1020.0332 247.8
[M-H]- 996.03672 236.5
[M+NH4]+ 1015.0778 239.8
[M+K]+ 1036.0072 234.3
[M+H-H2O]+ 980.04126 218.1
[M+HCOO]- 1042.0422 241.3
[M+CH3COO]- 1056.0579 244.6
[M+Na-2H]- 1018.0187 252.9
[M]+ 997.04345 272.6
[M]- 997.04455 272.6
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.