CID 112628

63181-82-8

Structural Information

Molecular Formula
C36H52ClN3O6S
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(CC)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C)S(=O)(=O)O
InChI
InChI=1S/C36H52ClN3O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24-29(20-21-32(28)47(43,44)45)46-31(6-2)36(42)38-33-25-34(41)40(39-33)35-27(4)22-26(3)23-30(35)37/h20-24,31H,5-19,25H2,1-4H3,(H,38,39,42)(H,43,44,45)
InChIKey
NTLDJLGEIMFHKZ-UHFFFAOYSA-N
Compound name
4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.32654 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.33382 272.2
[M+Na]+ 712.31576 279.8
[M+NH4]+ 707.36036 272.7
[M+K]+ 728.28970 272.9
[M-H]- 688.31926 272.9
[M+Na-2H]- 710.30121 272.6
[M]+ 689.32599 273.8
[M]- 689.32709 273.8
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.