PubChemLite - Iw3t6l6qur (C35H52O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(C(=O)OC)C(=O)OC

InChI

InChI=1S/C35H52O6/c1-31(2,3)23-15-21(16-24(27(23)36)32(4,5)6)19-35(29(38)40-13,30(39)41-14)20-22-17-25(33(7,8)9)28(37)26(18-22)34(10,11)12/h15-18,36-37H,19-20H2,1-14H3

InChIKey

DACLFYHENIWLCN-UHFFFAOYSA-N

Compound name

dimethyl 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate

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]+	569.38368	232.5
[M+Na]+	591.36562	235.4
[M-H]-	567.36912	236.3
[M+NH4]+	586.41022	215.6
[M+K]+	607.33956	234.9
[M+H-H2O]+	551.37366	226.4
[M+HCOO]-	613.37460	227.3
[M+CH3COO]-	627.39025	257.2
[M+Na-2H]-	589.35107	232.0
[M]+	568.37585	240.6
[M]-	568.37695	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38368

232.5

[M+Na]+

591.36562

235.4

[M-H]-

567.36912

236.3

[M+NH4]+

586.41022

215.6

[M+K]+

607.33956

234.9

[M+H-H2O]+

551.37366

226.4

[M+HCOO]-

613.37460

227.3

[M+CH3COO]-

627.39025

257.2

[M+Na-2H]-

589.35107

232.0

[M]+

568.37585

240.6

[M]-

568.37695

240.6

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

Iw3t6l6qur

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe