2,2'-methylenebis(4-methyl-6-tert-octylphenol) (C31H48O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C(C)(C)CC(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)CC(C)(C)C)O

InChI

InChI=1S/C31H48O2/c1-20-13-22(26(32)24(15-20)30(9,10)18-28(3,4)5)17-23-14-21(2)16-25(27(23)33)31(11,12)19-29(6,7)8/h13-16,32-33H,17-19H2,1-12H3

InChIKey

LLLUKUXKUSKFLO-UHFFFAOYSA-N

Compound name

2-[[2-hydroxy-5-methyl-3-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-methyl-6-(2,4,4-trimethylpentan-2-yl)phenol

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]+	453.372696	214.4
[M+Na]+	475.354638	219.5
[M-H]-	451.358144	218.4
[M+NH4]+	470.399243	223.7
[M+K]+	491.328578	215.0
[M+H-H2O]+	435.362680	208.1
[M+HCOO]-	497.363621	223.9
[M+CH3COO]-	511.379271	239.7
[M+Na-2H]-	473.340086	213.7
[M]+	452.36487142	218.9
[M]-	452.36596858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.372696

214.4

[M+Na]+

475.354638

219.5

[M-H]-

451.358144

218.4

[M+NH4]+

470.399243

223.7

[M+K]+

491.328578

215.0

[M+H-H2O]+

435.362680

208.1

[M+HCOO]-

497.363621

223.9

[M+CH3COO]-

511.379271

239.7

[M+Na-2H]-

473.340086

213.7

[M]+

452.36487142

218.9

[M]-

452.36596858

218.9

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

2,2'-methylenebis(4-methyl-6-tert-octylphenol)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe