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	257.1
[M+Na]+	723.47475	262.9
[M+NH4]+	718.51935	267.4
[M+K]+	739.44869	264.1
[M-H]-	699.47825	263.0
[M+Na-2H]-	721.46020	256.5
[M]+	700.48498	260.0
[M]-	700.48608	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.49281

257.1

[M+Na]+

723.47475

262.9

[M+NH4]+

718.51935

267.4

[M+K]+

739.44869

264.1

[M-H]-

699.47825

263.0

[M+Na-2H]-

721.46020

256.5

[M]+

700.48498

260.0

[M]-

700.48608

260.0

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