PubChemLite - Antioxidant 245 (C34H50O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(=C(C(=C2)C)O)C(C)(C)C

InChI

InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3

InChIKey

QSRJVOOOWGXUDY-UHFFFAOYSA-N

Compound name

2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

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]+	587.35788	247.2
[M+Na]+	609.33982	248.8
[M-H]-	585.34332	249.8
[M+NH4]+	604.38442	223.8
[M+K]+	625.31376	247.0
[M+H-H2O]+	569.34786	237.9
[M+HCOO]-	631.34880	236.2
[M+CH3COO]-	645.36445	258.4
[M+Na-2H]-	607.32527	241.4
[M]+	586.35005	259.3
[M]-	586.35115	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.35788

247.2

[M+Na]+

609.33982

248.8

[M-H]-

585.34332

249.8

[M+NH4]+

604.38442

223.8

[M+K]+

625.31376

247.0

[M+H-H2O]+

569.34786

237.9

[M+HCOO]-

631.34880

236.2

[M+CH3COO]-

645.36445

258.4

[M+Na-2H]-

607.32527

241.4

[M]+

586.35005

259.3

[M]-

586.35115

259.3

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

Antioxidant 245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe