PubChemLite - Nonanoic acid, 1,1'-(2-((3-((1-oxononyl)oxy)-2,2-bis(((1-oxononyl)oxy)methyl)propoxy)methyl)-2-(((1-oxononyl)oxy)methyl)-1,3-propanediyl) ester (C64H118O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC

InChI

InChI=1S/C64H118O13/c1-7-13-19-25-31-37-43-57(65)72-51-63(52-73-58(66)44-38-32-26-20-14-8-2,53-74-59(67)45-39-33-27-21-15-9-3)49-71-50-64(54-75-60(68)46-40-34-28-22-16-10-4,55-76-61(69)47-41-35-29-23-17-11-5)56-77-62(70)48-42-36-30-24-18-12-6/h7-56H2,1-6H3

InChIKey

HNMLCKQHVKBVLW-UHFFFAOYSA-N

Compound name

[3-nonanoyloxy-2-[[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propoxy]methyl]-2-(nonanoyloxymethyl)propyl] nonanoate

Related CIDs

2D Structure

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]+	1095.8646	355.9
[M+Na]+	1117.8465	356.1
[M-H]-	1093.8500	349.8
[M+NH4]+	1112.8911	375.1
[M+K]+	1133.8205	370.5
[M+H-H2O]+	1077.8546	354.3
[M+HCOO]-	1139.8555	345.8
[M+CH3COO]-	1153.8712	341.1
[M+Na-2H]-	1115.8320	331.5
[M]+	1094.8568	369.6
[M]-	1094.8578	369.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1095.8646

355.9

[M+Na]+

1117.8465

356.1

[M-H]-

1093.8500

349.8

[M+NH4]+

1112.8911

375.1

[M+K]+

1133.8205

370.5

[M+H-H2O]+

1077.8546

354.3

[M+HCOO]-

1139.8555

345.8

[M+CH3COO]-

1153.8712

341.1

[M+Na-2H]-

1115.8320

331.5

[M]+

1094.8568

369.6

[M]-

1094.8578

369.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nonanoic acid, 1,1'-(2-((3-((1-oxononyl)oxy)-2,2-bis(((1-oxononyl)oxy)methyl)propoxy)methyl)-2-(((1-oxononyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe