CID 6437341

Trimethylolpropane monooleate

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

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

InChI

InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h11-12,25-26H,3-10,13-22H2,1-2H3/b12-11-

InChIKey

WAZOXQOFCQKLFT-QXMHVHEDSA-N

Compound name

2,2-bis(hydroxymethyl)butyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 786
Patents: 398.3396 Da
Monoisotopic Mass: 7.2
XlogP (predicted)

Profile

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]+	399.346876	210.3
[M+Na]+	421.328818	209.9
[M-H]-	397.332324	204.7
[M+NH4]+	416.373423	204.5
[M+K]+	437.302758	205.0
[M+H-H2O]+	381.336860	203.2
[M+HCOO]-	443.337801	217.3
[M+CH3COO]-	457.353451	221.7
[M+Na-2H]-	419.314266	206.7
[M]+	398.33905142	217.7
[M]-	398.34014858	217.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe