CID 7776

Diisobutyl nonanedioate

Structural Information

Molecular Formula

C₁₇H₃₂O₄

SMILES

CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C

InChI

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

InChIKey

KEVDDQOYWPSMFD-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) nonanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 405
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]+	301.23735	176.8
[M+Na]+	323.21929	183.0
[M+NH4]+	318.26389	181.0
[M+K]+	339.19323	178.7
[M-H]-	299.22279	173.5
[M+Na-2H]-	321.20474	175.6
[M]+	300.22952	176.2
[M]-	300.23062	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe