CID 3021541

Diisopropyl undecanedioate

Structural Information

Molecular Formula

C₁₇H₃₂O₄

SMILES

CC(C)OC(=O)CCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C17H32O4/c1-14(2)20-16(18)12-10-8-6-5-7-9-11-13-17(19)21-15(3)4/h14-15H,5-13H2,1-4H3

InChIKey

GCRTUVFYDATJEY-UHFFFAOYSA-N

Compound name

dipropan-2-yl undecanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 300.23007 Da
Monoisotopic Mass: 4.9
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]+	301.237346	179.6
[M+Na]+	323.219288	182.1
[M-H]-	299.222794	178.3
[M+NH4]+	318.263893	194.8
[M+K]+	339.193228	181.7
[M+H-H2O]+	283.227330	173.2
[M+HCOO]-	345.228271	197.3
[M+CH3COO]-	359.243921	208.2
[M+Na-2H]-	321.204736	176.0
[M]+	300.22952142	186.8
[M]-	300.23061858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe