CID 86200975

Methylheptyl isostearate

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C26H52O2/c1-5-6-7-19-22-25(4)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-18-21-24(2)3/h24-25H,5-23H2,1-4H3

InChIKey

OAQWWRSICWQQSE-UHFFFAOYSA-N

Compound name

octan-2-yl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 968
Patents: 396.39673 Da
Monoisotopic Mass: 11.5
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]+	397.404006	216.4
[M+Na]+	419.385948	215.0
[M-H]-	395.389454	213.1
[M+NH4]+	414.430553	219.1
[M+K]+	435.359888	211.3
[M+H-H2O]+	379.393990	208.4
[M+HCOO]-	441.394931	223.5
[M+CH3COO]-	455.410581	231.5
[M+Na-2H]-	417.371396	208.9
[M]+	396.39618142	225.4
[M]-	396.39727858	225.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe