CID 22895899

Dtxsid001387322

Structural Information

Molecular Formula
C45H50Cl3N5O4
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)NC\3=NN(C(=O)/C3=C/C4=CC=C(C=C4)N(CC)CC)C5=C(C=C(C=C5Cl)Cl)Cl)C(C)(C)CC
InChI
InChI=1S/C45H50Cl3N5O4/c1-9-44(5,6)30-18-21-38(35(24-30)45(7,8)10-2)57-27-39(54)49-32-15-13-14-29(23-32)42(55)50-41-34(22-28-16-19-33(20-17-28)52(11-3)12-4)43(56)53(51-41)40-36(47)25-31(46)26-37(40)48/h13-26H,9-12,27H2,1-8H3,(H,49,54)(H,50,51,55)/b34-22+
InChIKey
QEFUVBMHDUTHLC-PPOKSSTKSA-N
Compound name
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

829.29285 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.30013 298.9
[M+Na]+ 852.28207 301.0
[M-H]- 828.28557 310.5
[M+NH4]+ 847.32667 293.2
[M+K]+ 868.25601 295.1
[M+H-H2O]+ 812.29011 285.7
[M+HCOO]- 874.29105 298.0
[M+CH3COO]- 888.30670 306.1
[M+Na-2H]- 850.26752 289.5
[M]+ 829.29230 309.3
[M]- 829.29340 309.3
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.