PubChemLite - 52g3lzi7fe (C49H64O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C2(CCC3C2C4CCC3C4)C5=C(C(=CC(=C5)C)C(C)(C)C)O)O)C6(CCC7C6C8CCC7C8)C9=C(C(=CC(=C9)C)C(C)(C)C)O

InChI

InChI=1S/C49H64O3/c1-26-18-35(46(4,5)6)43(50)37(20-26)48(16-14-33-29-10-12-31(24-29)41(33)48)39-22-28(3)23-40(45(39)52)49(17-15-34-30-11-13-32(25-30)42(34)49)38-21-27(2)19-36(44(38)51)47(7,8)9/h18-23,29-34,41-42,50-52H,10-17,24-25H2,1-9H3

InChIKey

HCAQPAMZCORZDE-UHFFFAOYSA-N

Compound name

2,6-bis[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-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]+	701.49281	265.9
[M+Na]+	723.47475	268.0
[M-H]-	699.47825	279.7
[M+NH4]+	718.51935	282.1
[M+K]+	739.44869	260.7
[M+H-H2O]+	683.48279	267.2
[M+HCOO]-	745.48373	267.0
[M+CH3COO]-	759.49938	269.3
[M+Na-2H]-	721.46020	249.1
[M]+	700.48498	266.1
[M]-	700.48608	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.49281

265.9

[M+Na]+

723.47475

268.0

[M-H]-

699.47825

279.7

[M+NH4]+

718.51935

282.1

[M+K]+

739.44869

260.7

[M+H-H2O]+

683.48279

267.2

[M+HCOO]-

745.48373

267.0

[M+CH3COO]-

759.49938

269.3

[M+Na-2H]-

721.46020

249.1

[M]+

700.48498

266.1

[M]-

700.48608

266.1

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

52g3lzi7fe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe