PubChemLite - Ec 401-110-5 (C39H60O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(CC(C1O)(C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C39H60O3/c1-24-20-38(14,21-25-16-27(34(2,3)4)31(40)28(17-25)35(5,6)7)23-39(15,33(24)42)22-26-18-29(36(8,9)10)32(41)30(19-26)37(11,12)13/h16-20,33,40-42H,21-23H2,1-15H3

InChIKey

BUZQSUSEQHVGCB-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol

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]+	577.46148	237.7
[M+Na]+	599.44342	242.4
[M-H]-	575.44692	243.2
[M+NH4]+	594.48802	245.5
[M+K]+	615.41736	238.8
[M+H-H2O]+	559.45146	232.0
[M+HCOO]-	621.45240	241.7
[M+CH3COO]-	635.46805	260.8
[M+Na-2H]-	597.42887	236.2
[M]+	576.45365	241.2
[M]-	576.45475	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.46148

237.7

[M+Na]+

599.44342

242.4

[M-H]-

575.44692

243.2

[M+NH4]+

594.48802

245.5

[M+K]+

615.41736

238.8

[M+H-H2O]+

559.45146

232.0

[M+HCOO]-

621.45240

241.7

[M+CH3COO]-

635.46805

260.8

[M+Na-2H]-

597.42887

236.2

[M]+

576.45365

241.2

[M]-

576.45475

241.2

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

Ec 401-110-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe