CID 91975

Schembl3065242

Structural Information

Molecular Formula

C₂₀H₄₀O₃

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCCO

InChI

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

InChIKey

GTRGFUCVDQMYKO-UHFFFAOYSA-N

Compound name

2-hydroxyethyl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 371
Patents: 328.29776 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]+	329.305036	192.1
[M+Na]+	351.286978	192.9
[M-H]-	327.290484	188.4
[M+NH4]+	346.331583	205.5
[M+K]+	367.260918	189.9
[M+H-H2O]+	311.295020	185.1
[M+HCOO]-	373.295961	208.7
[M+CH3COO]-	387.311611	212.4
[M+Na-2H]-	349.272426	188.6
[M]+	328.29721142	199.1
[M]-	328.29830858	199.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe