PubChemLite - 88725-29-5 (C29H41Cl2NO3)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=C(C(=C1O)Cl)C)Cl)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34)

InChIKey

VXHIWXYHLJWULK-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide

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]+	522.25362	227.9
[M+Na]+	544.23556	233.5
[M-H]-	520.23906	232.4
[M+NH4]+	539.28016	235.7
[M+K]+	560.20950	226.8
[M+H-H2O]+	504.24360	221.5
[M+HCOO]-	566.24454	233.1
[M+CH3COO]-	580.26019	250.4
[M+Na-2H]-	542.22101	223.0
[M]+	521.24579	237.2
[M]-	521.24689	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.25362

227.9

[M+Na]+

544.23556

233.5

[M-H]-

520.23906

232.4

[M+NH4]+

539.28016

235.7

[M+K]+

560.20950

226.8

[M+H-H2O]+

504.24360

221.5

[M+HCOO]-

566.24454

233.1

[M+CH3COO]-

580.26019

250.4

[M+Na-2H]-

542.22101

223.0

[M]+

521.24579

237.2

[M]-

521.24689

237.2

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

88725-29-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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