CID 89301

20270-50-2

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CC(CCOC(=O)CCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C24H46O4/c1-19(17-23(3,4)5)13-15-27-21(25)11-9-10-12-22(26)28-16-14-20(2)18-24(6,7)8/h19-20H,9-18H2,1-8H3

InChIKey

ISQGOXKDLGVOKQ-UHFFFAOYSA-N

Compound name

bis(3,5,5-trimethylhexyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 398.3396 Da
Monoisotopic Mass: 7.4
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]+	399.346876	207.1
[M+Na]+	421.328818	212.5
[M-H]-	397.332324	201.3
[M+NH4]+	416.373423	212.7
[M+K]+	437.302758	206.9
[M+H-H2O]+	381.336860	201.3
[M+HCOO]-	443.337801	212.3
[M+CH3COO]-	457.353451	228.2
[M+Na-2H]-	419.314266	202.5
[M]+	398.33905142	209.1
[M]-	398.34014858	209.1

Literature stripe

literature stripe

Patent stripe

patents stripe