PubChemLite - Dtxsid50866850 (C39H48Cl4N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC1=CC(=C(C=C1)Cl)N=C2CC(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)OC4=CC(=C(C=C4)O)C(C)(C)C

InChI

InChI=1S/C39H48Cl4N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-34(51-27-17-19-33(48)28(23-27)39(2,3)4)38(50)44-26-16-18-29(41)32(22-26)45-35-24-36(49)47(46-35)37-30(42)20-25(40)21-31(37)43/h16-23,34,48H,5-15,24H2,1-4H3,(H,44,50)(H,45,46)

InChIKey

JQADLJKVUIDLRH-UHFFFAOYSA-N

Compound name

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	777.25028	281.6
[M+Na]+	799.23222	283.5
[M-H]-	775.23572	285.9
[M+NH4]+	794.27682	277.9
[M+K]+	815.20616	275.7
[M+H-H2O]+	759.24026	270.8
[M+HCOO]-	821.24120	273.9
[M+CH3COO]-	835.25685	287.0
[M+Na-2H]-	797.21767	269.4
[M]+	776.24245	288.9
[M]-	776.24355	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.25028

281.6

[M+Na]+

799.23222

283.5

[M-H]-

775.23572

285.9

[M+NH4]+

794.27682

277.9

[M+K]+

815.20616

275.7

[M+H-H2O]+

759.24026

270.8

[M+HCOO]-

821.24120

273.9

[M+CH3COO]-

835.25685

287.0

[M+Na-2H]-

797.21767

269.4

[M]+

776.24245

288.9

[M]-

776.24355

288.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid50866850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe