CID 109641

Heptyl undecylenate

Structural Information

Molecular Formula

C₁₈H₃₄O₂

SMILES

CCCCCCCOC(=O)CCCCCCCCC=C

InChI

InChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-14-16-18(19)20-17-15-13-8-6-4-2/h3H,1,4-17H2,2H3

InChIKey

NLMOQNHZOQGLSZ-UHFFFAOYSA-N

Compound name

heptyl undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 525
Patents: 282.2559 Da
Monoisotopic Mass: 7.1
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]+	283.26318	175.9
[M+Na]+	305.24512	183.9
[M+NH4]+	300.28972	181.5
[M+K]+	321.21906	175.7
[M-H]-	281.24862	174.4
[M+Na-2H]-	303.23057	176.4
[M]+	282.25535	176.3
[M]-	282.25645	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe