PubChemLite - 1843-03-4 (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	246.4
[M+Na]+	567.38088	258.7
[M+NH4]+	562.42548	250.6
[M+K]+	583.35482	252.9
[M-H]-	543.38438	249.9
[M+Na-2H]-	565.36633	250.5
[M]+	544.39111	249.6
[M]-	544.39221	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.39894

246.4

[M+Na]+

567.38088

258.7

[M+NH4]+

562.42548

250.6

[M+K]+

583.35482

252.9

[M-H]-

543.38438

249.9

[M+Na-2H]-

565.36633

250.5

[M]+

544.39111

249.6

[M]-

544.39221

249.6

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

1843-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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