CID 19784609

26347-98-8

Structural Information

Molecular Formula

C₂₂H₃₆O₆

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C22H36O6/c1-20(2,3)16-9-15(10-17(19(16)27)21(4,5)6)7-8-18(26)28-14-22(11-23,12-24)13-25/h9-10,23-25,27H,7-8,11-14H2,1-6H3

InChIKey

RQYISMPLEFNMLU-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 336
Patents: 396.2512 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

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]+	397.258476	197.7
[M+Na]+	419.240418	201.1
[M-H]-	395.243924	195.3
[M+NH4]+	414.285023	206.9
[M+K]+	435.214358	198.6
[M+H-H2O]+	379.248460	192.5
[M+HCOO]-	441.249401	207.5
[M+CH3COO]-	455.265051	216.2
[M+Na-2H]-	417.225866	198.1
[M]+	396.25065142	201.6
[M]-	396.25174858	201.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe