PubChemLite - 2-([(2,2-dicyclohexyl(1,3-dioxolan-4-yl))methyl]{3-[4-(tert-butyl)phenyl]-2-methylpropyl}amino)ethan-1-ol (C32H53NO3)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=C(C=C1)C(C)(C)C)CN(CCO)CC2COC(O2)(C3CCCCC3)C4CCCCC4

InChI

InChI=1S/C32H53NO3/c1-25(21-26-15-17-27(18-16-26)31(2,3)4)22-33(19-20-34)23-30-24-35-32(36-30,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h15-18,25,28-30,34H,5-14,19-24H2,1-4H3

InChIKey

OMGQKIPZEOLZEU-UHFFFAOYSA-N

Compound name

2-[[3-(4-tert-butylphenyl)-2-methylpropyl]-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]amino]ethanol

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]+	500.40984	229.7
[M+Na]+	522.39178	224.6
[M-H]-	498.39528	239.1
[M+NH4]+	517.43638	235.7
[M+K]+	538.36572	223.2
[M+H-H2O]+	482.39982	220.2
[M+HCOO]-	544.40076	235.9
[M+CH3COO]-	558.41641	244.6
[M+Na-2H]-	520.37723	223.1
[M]+	499.40201	223.1
[M]-	499.40311	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.40984

229.7

[M+Na]+

522.39178

224.6

[M-H]-

498.39528

239.1

[M+NH4]+

517.43638

235.7

[M+K]+

538.36572

223.2

[M+H-H2O]+

482.39982

220.2

[M+HCOO]-

544.40076

235.9

[M+CH3COO]-

558.41641

244.6

[M+Na-2H]-

520.37723

223.1

[M]+

499.40201

223.1

[M]-

499.40311

223.1

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

2-([(2,2-dicyclohexyl(1,3-dioxolan-4-yl))methyl]{3-[4-(tert-butyl)phenyl]-2-methylpropyl}amino)ethan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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