PubChemLite - 2'-chloro-4'-[2-(2,4-di-tert-pentylphenoxy)butyryl amino]-4,4-dimethyl-2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-3-oxapentananilide (C37H52ClN3O7)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC(=C(C=C1)NC(=O)C(N2C(=O)C(OC2=O)(C)C)OC(C)(C)C)Cl)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C37H52ClN3O7/c1-13-27(46-28-19-16-22(35(7,8)14-2)20-24(28)36(9,10)15-3)29(42)39-23-17-18-26(25(38)21-23)40-30(43)31(47-34(4,5)6)41-32(44)37(11,12)48-33(41)45/h16-21,27,31H,13-15H2,1-12H3,(H,39,42)(H,40,43)

InChIKey

QDJRRTQXKBQXKQ-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-4-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]butanamide

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]+	686.35665	259.9
[M+Na]+	708.33859	261.1
[M-H]-	684.34209	268.5
[M+NH4]+	703.38319	260.9
[M+K]+	724.31253	261.3
[M+H-H2O]+	668.34663	253.6
[M+HCOO]-	730.34757	264.7
[M+CH3COO]-	744.36322	284.4
[M+Na-2H]-	706.32404	256.3
[M]+	685.34882	270.8
[M]-	685.34992	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.35665

259.9

[M+Na]+

708.33859

261.1

[M-H]-

684.34209

268.5

[M+NH4]+

703.38319

260.9

[M+K]+

724.31253

261.3

[M+H-H2O]+

668.34663

253.6

[M+HCOO]-

730.34757

264.7

[M+CH3COO]-

744.36322

284.4

[M+Na-2H]-

706.32404

256.3

[M]+

685.34882

270.8

[M]-

685.34992

270.8

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

2'-chloro-4'-[2-(2,4-di-tert-pentylphenoxy)butyryl amino]-4,4-dimethyl-2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-3-oxapentananilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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