PubChemLite - Trimethylolpropane trioleate (C60H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-

InChIKey

BTGGRPUPMPLZNT-PGEUSFDPSA-N

Compound name

2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butyl (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]+	927.83754	323.1
[M+Na]+	949.81948	326.3
[M-H]-	925.82298	306.9
[M+NH4]+	944.86408	330.7
[M+K]+	965.79342	337.1
[M+H-H2O]+	909.82752	320.8
[M+HCOO]-	971.82846	322.0
[M+CH3COO]-	985.84411	323.3
[M+Na-2H]-	947.80493	300.5
[M]+	926.82971	326.5
[M]-	926.83081	326.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.83754

323.1

[M+Na]+

949.81948

326.3

[M-H]-

925.82298

306.9

[M+NH4]+

944.86408

330.7

[M+K]+

965.79342

337.1

[M+H-H2O]+

909.82752

320.8

[M+HCOO]-

971.82846

322.0

[M+CH3COO]-

985.84411

323.3

[M+Na-2H]-

947.80493

300.5

[M]+

926.82971

326.5

[M]-

926.83081

326.5

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

Trimethylolpropane trioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe