CID 3075167

172701-70-1

Structural Information

Molecular Formula
C29H28ClN9O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=NN=C(O2)C3=NN(C(=C3OC)N=NC4=CC=C(C=C4)N(C)C)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C29H28ClN9O5S/c1-18(40)32-20-10-14-24(15-11-20)45(41,42)31-17-25-34-36-29(44-25)26-27(43-4)28(39(37-26)23-7-5-6-19(30)16-23)35-33-21-8-12-22(13-9-21)38(2)3/h5-16,31H,17H2,1-4H3,(H,32,40)
InChIKey
DPGUIIJVDXEYJA-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]diazenyl]-4-methoxypyrazol-3-yl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.1623 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.16958 247.3
[M+Na]+ 672.15152 259.5
[M+NH4]+ 667.19612 249.4
[M+K]+ 688.12546 256.3
[M-H]- 648.15502 257.0
[M+Na-2H]- 670.13697 257.6
[M]+ 649.16175 252.2
[M]- 649.16285 252.2
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.