PubChemLite - 57569-40-1 (C54H66O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)OC(=O)C3=CC=C(C=C3)C(=O)OC4=C(C=C(C=C4C(C)(C)C)C)CC5=C(C(=CC(=C5)C)C(C)(C)C)O

InChI

InChI=1S/C54H66O6/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10/h17-28,55-56H,29-30H2,1-16H3

InChIKey

JWXSMZJIYUUXSV-UHFFFAOYSA-N

Compound name

bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate

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]+	811.49324	295.4
[M+Na]+	833.47518	296.4
[M-H]-	809.47868	307.1
[M+NH4]+	828.51978	288.4
[M+K]+	849.44912	295.5
[M+H-H2O]+	793.48322	281.8
[M+HCOO]-	855.48416	298.3
[M+CH3COO]-	869.49981	305.6
[M+Na-2H]-	831.46063	286.6
[M]+	810.48541	303.2
[M]-	810.48651	303.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.49324

295.4

[M+Na]+

833.47518

296.4

[M-H]-

809.47868

307.1

[M+NH4]+

828.51978

288.4

[M+K]+

849.44912

295.5

[M+H-H2O]+

793.48322

281.8

[M+HCOO]-

855.48416

298.3

[M+CH3COO]-

869.49981

305.6

[M+Na-2H]-

831.46063

286.6

[M]+

810.48541

303.2

[M]-

810.48651

303.2

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

57569-40-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe