PubChemLite - Tris(5-tert-butyl-4-hydroxy-o-tolyl)butane (C37H52O3)

Structural Information

Molecular Formula

SMILES

CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)(C2=CC(=C(C=C2C)O)C(C)(C)C)C3=CC(=C(C=C3C)O)C(C)(C)C

InChI

InChI=1S/C37H52O3/c1-14-15-37(25-19-28(34(5,6)7)31(38)16-22(25)2,26-20-29(35(8,9)10)32(39)17-23(26)3)27-21-30(36(11,12)13)33(40)18-24(27)4/h16-21,38-40H,14-15H2,1-13H3

InChIKey

FCDMUZZVRLCTLQ-UHFFFAOYSA-N

Compound name

4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol

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]+	545.39894	237.0
[M+Na]+	567.38088	242.2
[M-H]-	543.38438	243.1
[M+NH4]+	562.42548	241.8
[M+K]+	583.35482	237.4
[M+H-H2O]+	527.38892	229.1
[M+HCOO]-	589.38986	244.1
[M+CH3COO]-	603.40551	256.1
[M+Na-2H]-	565.36633	233.8
[M]+	544.39111	241.4
[M]-	544.39221	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.39894

237.0

[M+Na]+

567.38088

242.2

[M-H]-

543.38438

243.1

[M+NH4]+

562.42548

241.8

[M+K]+

583.35482

237.4

[M+H-H2O]+

527.38892

229.1

[M+HCOO]-

589.38986

244.1

[M+CH3COO]-

603.40551

256.1

[M+Na-2H]-

565.36633

233.8

[M]+

544.39111

241.4

[M]-

544.39221

241.4

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

Tris(5-tert-butyl-4-hydroxy-o-tolyl)butane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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