PubChemLite - 9-octadecenoic acid (9z)-, 1,1'-(2-((3-(((9z)-1-oxo-9-octadecen-1-yl)oxy)-2,2-bis((((9z)-1-oxo-9-octadecen-1-yl)oxy)methyl)propoxy)methyl)-2-((((9z)-1-oxo-9-octadecen-1-yl)oxy)methyl)-1,3-propanediyl) ester (C118H214O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C118H214O13/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-111(119)126-105-117(106-127-112(120)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2,107-128-113(121)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)103-125-104-118(108-129-114(122)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,109-130-115(123)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-131-116(124)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h49-60H,7-48,61-110H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-

InChIKey

VMPLVEJCSCOYIV-PAJUUKRCSA-N

Compound name

[3-[(Z)-octadec-9-enoyl]oxy-2-[[3-[(Z)-octadec-9-enoyl]oxy-2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]propoxy]methyl]-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate

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]+	1840.6157	459.3
[M+Na]+	1862.5976	456.6
[M-H]-	1838.6011	440.8
[M+NH4]+	1857.6422	481.4
[M+K]+	1878.5716	487.0
[M+H-H2O]+	1822.6057	456.7
[M+HCOO]-	1884.6066	439.0
[M+CH3COO]-	1898.6223	425.3
[M+Na-2H]-	1860.5831	426.7
[M]+	1839.6079	493.8
[M]-	1839.6089	493.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1840.6157

459.3

[M+Na]+

1862.5976

456.6

[M-H]-

1838.6011

440.8

[M+NH4]+

1857.6422

481.4

[M+K]+

1878.5716

487.0

[M+H-H2O]+

1822.6057

456.7

[M+HCOO]-

1884.6066

439.0

[M+CH3COO]-

1898.6223

425.3

[M+Na-2H]-

1860.5831

426.7

[M]+

1839.6079

493.8

[M]-

1839.6089

493.8

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

9-octadecenoic acid (9z)-, 1,1'-(2-((3-(((9z)-1-oxo-9-octadecen-1-yl)oxy)-2,2-bis((((9z)-1-oxo-9-octadecen-1-yl)oxy)methyl)propoxy)methyl)-2-((((9z)-1-oxo-9-octadecen-1-yl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe