PubChemLite - Trimethylolpropane dioleate (C42H78O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H78O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43H,4-18,23-39H2,1-3H3/b21-19-,22-20-

InChIKey

NKSZWBYBTXAALC-WRBBJXAJSA-N

Compound name

[2-(hydroxymethyl)-2-[[(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]+	663.59218	267.8
[M+Na]+	685.57412	271.7
[M-H]-	661.57762	254.0
[M+NH4]+	680.61872	270.2
[M+K]+	701.54806	275.8
[M+H-H2O]+	645.58216	265.1
[M+HCOO]-	707.58310	272.4
[M+CH3COO]-	721.59875	274.9
[M+Na-2H]-	683.55957	249.9
[M]+	662.58435	268.3
[M]-	662.58545	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.59218

267.8

[M+Na]+

685.57412

271.7

[M-H]-

661.57762

254.0

[M+NH4]+

680.61872

270.2

[M+K]+

701.54806

275.8

[M+H-H2O]+

645.58216

265.1

[M+HCOO]-

707.58310

272.4

[M+CH3COO]-

721.59875

274.9

[M+Na-2H]-

683.55957

249.9

[M]+

662.58435

268.3

[M]-

662.58545

268.3

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

Trimethylolpropane dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe