CID 94625

Isopropyl isostearate

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3

InChIKey

NEOZOXKVMDBOSG-UHFFFAOYSA-N

Compound name

propan-2-yl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 25718
Patents: 326.31848 Da
Monoisotopic Mass: 9.0
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]+	327.32576	193.9
[M+Na]+	349.30770	194.7
[M-H]-	325.31120	191.7
[M+NH4]+	344.35230	208.2
[M+K]+	365.28164	192.2
[M+H-H2O]+	309.31574	186.8
[M+HCOO]-	371.31668	210.4
[M+CH3COO]-	385.33233	216.9
[M+Na-2H]-	347.29315	189.1
[M]+	326.31793	201.1
[M]-	326.31903	201.1

Literature stripe

literature stripe

Patent stripe

patents stripe