CID 170648

Octanedioic acid, 1,8-bis(phenylmethyl) ester

Structural Information

Molecular Formula

C₂₂H₂₆O₄

SMILES

C1=CC=C(C=C1)COC(=O)CCCCCCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C22H26O4/c23-21(25-17-19-11-5-3-6-12-19)15-9-1-2-10-16-22(24)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2

InChIKey

KWYCNDSIQMBOIS-UHFFFAOYSA-N

Compound name

dibenzyl octanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 354.1831 Da
Monoisotopic Mass: 4.7
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]+	355.190376	188.7
[M+Na]+	377.172318	191.5
[M-H]-	353.175824	193.6
[M+NH4]+	372.216923	200.6
[M+K]+	393.146258	187.9
[M+H-H2O]+	337.180360	179.2
[M+HCOO]-	399.181301	209.5
[M+CH3COO]-	413.196951	212.6
[M+Na-2H]-	375.157766	189.9
[M]+	354.18255142	193.3
[M]-	354.18364858	193.3

Literature stripe

literature stripe

Patent stripe

patents stripe