PubChemLite - 4,4',4''-(1-methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol) (C37H52O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(C)CC(C2=CC(=C(C=C2C)O)C(C)(C)C)C3=CC(=C(C=C3C)O)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3

InChIKey

PRWJPWSKLXYEPD-UHFFFAOYSA-N

Compound name

4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-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	235.6
[M+Na]+	567.38088	240.0
[M-H]-	543.38438	241.6
[M+NH4]+	562.42548	240.3
[M+K]+	583.35482	235.6
[M+H-H2O]+	527.38892	227.8
[M+HCOO]-	589.38986	242.5
[M+CH3COO]-	603.40551	257.2
[M+Na-2H]-	565.36633	228.9
[M]+	544.39111	239.5
[M]-	544.39221	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.39894

235.6

[M+Na]+

567.38088

240.0

[M-H]-

543.38438

241.6

[M+NH4]+

562.42548

240.3

[M+K]+

583.35482

235.6

[M+H-H2O]+

527.38892

227.8

[M+HCOO]-

589.38986

242.5

[M+CH3COO]-

603.40551

257.2

[M+Na-2H]-

565.36633

228.9

[M]+

544.39111

239.5

[M]-

544.39221

239.5

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

4,4',4''-(1-methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe