PubChemLite - 2-(hydroxymethyl)-2-[(oleoyloxy)methyl]-1,3-propanediyl dioleate (C59H108O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+

InChIKey

WOMIGYWYSKWGFG-UCTUUELPSA-N

Compound name

[2-(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-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]+	929.81678	320.9
[M+Na]+	951.79872	322.7
[M-H]-	927.80222	305.2
[M+NH4]+	946.84332	326.9
[M+K]+	967.77266	333.1
[M+H-H2O]+	911.80676	317.6
[M+HCOO]-	973.80770	318.4
[M+CH3COO]-	987.82335	320.0
[M+Na-2H]-	949.78417	297.5
[M]+	928.80895	323.5
[M]-	928.81005	323.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.81678

320.9

[M+Na]+

951.79872

322.7

[M-H]-

927.80222

305.2

[M+NH4]+

946.84332

326.9

[M+K]+

967.77266

333.1

[M+H-H2O]+

911.80676

317.6

[M+HCOO]-

973.80770

318.4

[M+CH3COO]-

987.82335

320.0

[M+Na-2H]-

949.78417

297.5

[M]+

928.80895

323.5

[M]-

928.81005

323.5

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

2-(hydroxymethyl)-2-[(oleoyloxy)methyl]-1,3-propanediyl dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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