CID 22662519

Isostearyl glycolate

Structural Information

Molecular Formula

C₂₀H₄₀O₃

SMILES

CC(C)CCCCCCCCCCCCCCCOC(=O)CO

InChI

InChI=1S/C20H40O3/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23-20(22)18-21/h19,21H,3-18H2,1-2H3

InChIKey

PDWHIWRZNHIGLA-UHFFFAOYSA-N

Compound name

16-methylheptadecyl 2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 328.29776 Da
Monoisotopic Mass: 8.0
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]+	329.30504	192.1
[M+Na]+	351.28698	192.9
[M-H]-	327.29048	188.4
[M+NH4]+	346.33158	205.5
[M+K]+	367.26092	189.9
[M+H-H2O]+	311.29502	185.1
[M+HCOO]-	373.29596	208.7
[M+CH3COO]-	387.31161	212.4
[M+Na-2H]-	349.27243	188.6
[M]+	328.29721	199.1
[M]-	328.29831	199.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe