CID 8045

110-32-7

Structural Information

Molecular Formula

C₂₂H₄₂O₆

SMILES

CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC

InChI

InChI=1S/C22H42O6/c1-3-5-7-11-15-25-17-19-27-21(23)13-9-10-14-22(24)28-20-18-26-16-12-8-6-4-2/h3-20H2,1-2H3

InChIKey

BUOCZPSVAWQIOT-UHFFFAOYSA-N

Compound name

bis(2-hexoxyethyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 402.29813 Da
Monoisotopic Mass: 5.0
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]+	403.305406	206.2
[M+Na]+	425.287348	206.7
[M-H]-	401.290854	200.8
[M+NH4]+	420.331953	214.0
[M+K]+	441.261288	205.2
[M+H-H2O]+	385.295390	198.0
[M+HCOO]-	447.296331	221.6
[M+CH3COO]-	461.311981	225.0
[M+Na-2H]-	423.272796	202.7
[M]+	402.29758142	212.0
[M]-	402.29867858	212.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe