CID 3018744

Bis(1-butylpentyl) adipate

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCC(CCCC)OC(=O)CCCCC(=O)OC(CCCC)CCCC

InChI

InChI=1S/C24H46O4/c1-5-9-15-21(16-10-6-2)27-23(25)19-13-14-20-24(26)28-22(17-11-7-3)18-12-8-4/h21-22H,5-20H2,1-4H3

InChIKey

VXQKWLPFTKRXCQ-UHFFFAOYSA-N

Compound name

dinonan-5-yl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 184
Patents: 398.3396 Da
Monoisotopic Mass: 7.9
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]+	399.346876	211.7
[M+Na]+	421.328818	211.2
[M-H]-	397.332324	208.9
[M+NH4]+	416.373423	216.9
[M+K]+	437.302758	209.0
[M+H-H2O]+	381.336860	203.9
[M+HCOO]-	443.337801	217.3
[M+CH3COO]-	457.353451	228.6
[M+Na-2H]-	419.314266	204.3
[M]+	398.33905142	221.5
[M]-	398.34014858	221.5

Literature stripe

literature stripe

Patent stripe

patents stripe