PubChemLite - 50771-78-3 (C33H46Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)Cl)C(C)(C)CC

InChI

InChI=1S/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)

InChIKey

PGTKBBBKIKZMMD-UHFFFAOYSA-N

Compound name

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

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]+	605.29073	245.4
[M+Na]+	627.27267	247.4
[M-H]-	603.27617	250.6
[M+NH4]+	622.31727	249.6
[M+K]+	643.24661	242.5
[M+H-H2O]+	587.28071	238.6
[M+HCOO]-	649.28165	249.3
[M+CH3COO]-	663.29730	267.4
[M+Na-2H]-	625.25812	241.1
[M]+	604.28290	255.0
[M]-	604.28400	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.29073

245.4

[M+Na]+

627.27267

247.4

[M-H]-

603.27617

250.6

[M+NH4]+

622.31727

249.6

[M+K]+

643.24661

242.5

[M+H-H2O]+

587.28071

238.6

[M+HCOO]-

649.28165

249.3

[M+CH3COO]-

663.29730

267.4

[M+Na-2H]-

625.25812

241.1

[M]+

604.28290

255.0

[M]-

604.28400

255.0

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

50771-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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