CID 6436364

Peg-3 oleate

Structural Information

Molecular Formula

C₂₄H₄₆O₅

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCO

InChI

InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9-

InChIKey

RMLRKDHXZUVGCH-KTKRTIGZSA-N

Compound name

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 105
Patents: 414.33453 Da
Monoisotopic Mass: 6.6
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]+	415.341806	211.9
[M+Na]+	437.323748	211.4
[M-H]-	413.327254	201.9
[M+NH4]+	432.368353	213.7
[M+K]+	453.297688	207.4
[M+H-H2O]+	397.331790	203.6
[M+HCOO]-	459.332731	225.8
[M+CH3COO]-	473.348381	225.7
[M+Na-2H]-	435.309196	208.0
[M]+	414.33398142	223.1
[M]-	414.33507858	223.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe