CID 385922

Nsc677385

Structural Information

Molecular Formula
C38H30Cl2N10O8S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C(=O)CC(=O)NC5=CC=CC=C5Cl)C)C(=O)CC(=O)NC6=CC=CC=C6Cl
InChI
InChI=1S/C38H30Cl2N10O8S/c1-21-35(37(55)49(47-21)33(53)19-31(51)41-29-9-5-3-7-27(29)39)45-43-23-11-15-25(16-12-23)59(57,58)26-17-13-24(14-18-26)44-46-36-22(2)48-50(38(36)56)34(54)20-32(52)42-30-10-6-4-8-28(30)40/h3-18,35-36H,19-20H2,1-2H3,(H,41,51)(H,42,52)
InChIKey
GRDJGKGOFBCOEO-UHFFFAOYSA-N
Compound name
3-[4-[[4-[4-[[1-[3-(2-chloroanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-N-(2-chlorophenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.1346 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.14188 241.5
[M+Na]+ 879.12382 251.8
[M-H]- 855.12732 242.9
[M+NH4]+ 874.16842 246.5
[M+K]+ 895.09776 241.7
[M+H-H2O]+ 839.13186 222.0
[M+HCOO]- 901.13280 247.7
[M+CH3COO]- 915.14845 251.0
[M+Na-2H]- 877.10927 260.5
[M]+ 856.13405 280.5
[M]- 856.13515 280.5
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.