CID 16205976

2-(2-hydroxypropoxy)-1-methylethyl oleate

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)COCC(C)O

InChI

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

InChIKey

VFLBRNWWDSNYFZ-QXMHVHEDSA-N

Compound name

1-(2-hydroxypropoxy)propan-2-yl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 398.3396 Da
Monoisotopic Mass: 7.6
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]+	399.346876	211.5
[M+Na]+	421.328818	210.8
[M-H]-	397.332324	207.2
[M+NH4]+	416.373423	212.9
[M+K]+	437.302758	207.2
[M+H-H2O]+	381.336860	203.8
[M+HCOO]-	443.337801	217.8
[M+CH3COO]-	457.353451	225.3
[M+Na-2H]-	419.314266	204.9
[M]+	398.33905142	220.0
[M]-	398.34014858	220.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe