PubChemLite - 1,3,5-trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene (C54H78O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

InChIKey

VSAWBBYYMBQKIK-UHFFFAOYSA-N

Compound name

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol

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]+	775.60238	282.9
[M+Na]+	797.58432	285.2
[M-H]-	773.58782	291.0
[M+NH4]+	792.62892	279.2
[M+K]+	813.55826	282.7
[M+H-H2O]+	757.59236	273.0
[M+HCOO]-	819.59330	282.1
[M+CH3COO]-	833.60895	302.6
[M+Na-2H]-	795.56977	276.6
[M]+	774.59455	290.0
[M]-	774.59565	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.60238

282.9

[M+Na]+

797.58432

285.2

[M-H]-

773.58782

291.0

[M+NH4]+

792.62892

279.2

[M+K]+

813.55826

282.7

[M+H-H2O]+

757.59236

273.0

[M+HCOO]-

819.59330

282.1

[M+CH3COO]-

833.60895

302.6

[M+Na-2H]-

795.56977

276.6

[M]+

774.59455

290.0

[M]-

774.59565

290.0

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

1,3,5-trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe