CID 3069685

85018-70-8

Structural Information

Molecular Formula

C₂₂H₄₆O₂

SMILES

CCCCC(C)(CCCCCCCCC(C)(CCCC)CO)CO

InChI

InChI=1S/C22H46O2/c1-5-7-15-21(3,19-23)17-13-11-9-10-12-14-18-22(4,20-24)16-8-6-2/h23-24H,5-20H2,1-4H3

InChIKey

TZRAEZFPNBGDOB-UHFFFAOYSA-N

Compound name

2,11-dibutyl-2,11-dimethyldodecane-1,12-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 342.3498 Da
Monoisotopic Mass: 8.1
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]+	343.357076	198.3
[M+Na]+	365.339018	198.8
[M-H]-	341.342524	193.3
[M+NH4]+	360.383623	210.8
[M+K]+	381.312958	194.5
[M+H-H2O]+	325.347060	192.4
[M+HCOO]-	387.348001	211.1
[M+CH3COO]-	401.363651	214.8
[M+Na-2H]-	363.324466	197.5
[M]+	342.34925142	203.7
[M]-	342.35034858	203.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe