Einecs 246-319-0 (C54H78O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)OC)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3

InChIKey

QDSWELIUCPGYMD-UHFFFAOYSA-N

Compound name

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxy-2,6-dimethylphenyl]methyl]-2,6-ditert-butylphenol

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]+	791.597276	287.1
[M+Na]+	813.579218	289.1
[M-H]-	789.582724	295.2
[M+NH4]+	808.623823	282.7
[M+K]+	829.553158	287.6
[M+H-H2O]+	773.587260	277.0
[M+HCOO]-	835.588201	286.4
[M+CH3COO]-	849.603851	304.6
[M+Na-2H]-	811.564666	281.3
[M]+	790.58945142	295.5
[M]-	790.59054858	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.597276

287.1

[M+Na]+

813.579218

289.1

[M-H]-

789.582724

295.2

[M+NH4]+

808.623823

282.7

[M+K]+

829.553158

287.6

[M+H-H2O]+

773.587260

277.0

[M+HCOO]-

835.588201

286.4

[M+CH3COO]-

849.603851

304.6

[M+Na-2H]-

811.564666

281.3

[M]+

790.58945142

295.5

[M]-

790.59054858

295.5

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

Einecs 246-319-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe