CID 14420741

Dodecyl hydrogen sebacate

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-11-14-17-20-26-22(25)19-16-13-10-9-12-15-18-21(23)24/h2-20H2,1H3,(H,23,24)

InChIKey

GIGYJAKGGCCFLM-UHFFFAOYSA-N

Compound name

10-dodecoxy-10-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 370.30832 Da
Monoisotopic Mass: 8.0
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]+	371.315596	201.8
[M+Na]+	393.297538	201.9
[M-H]-	369.301044	197.7
[M+NH4]+	388.342143	203.9
[M+K]+	409.271478	198.3
[M+H-H2O]+	353.305580	194.2
[M+HCOO]-	415.306521	213.4
[M+CH3COO]-	429.322171	219.4
[M+Na-2H]-	391.282986	197.4
[M]+	370.30777142	210.2
[M]-	370.30886858	210.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe