CID 170085

38621-51-1

Structural Information

Molecular Formula

C₂₁H₄₂O₄

SMILES

CCCCCCC(CCCCCCCCCCC(=O)O)OC(C)CO

InChI

InChI=1S/C21H42O4/c1-3-4-5-12-15-20(25-19(2)18-22)16-13-10-8-6-7-9-11-14-17-21(23)24/h19-20,22H,3-18H2,1-2H3,(H,23,24)

InChIKey

OURWLMNRUGYRSC-UHFFFAOYSA-N

Compound name

12-(1-hydroxypropan-2-yloxy)octadecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 944
Patents: 358.30832 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]+	359.315596	199.7
[M+Na]+	381.297538	199.2
[M-H]-	357.301044	194.4
[M+NH4]+	376.342143	210.9
[M+K]+	397.271478	196.2
[M+H-H2O]+	341.305580	192.5
[M+HCOO]-	403.306521	213.6
[M+CH3COO]-	417.322171	216.2
[M+Na-2H]-	379.282986	194.0
[M]+	358.30777142	205.9
[M]-	358.30886858	205.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe