CID 535041

Cyclopentaneundecanoic acid, methyl ester

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

COC(=O)CCCCCCCCCCC1CCCC1

InChI

InChI=1S/C17H32O2/c1-19-17(18)15-9-7-5-3-2-4-6-8-12-16-13-10-11-14-16/h16H,2-15H2,1H3

InChIKey

JZTLFYKYBAAFSQ-UHFFFAOYSA-N

Compound name

methyl 11-cyclopentylundecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.24023 Da
Monoisotopic Mass: 6.9
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]+	269.247506	173.7
[M+Na]+	291.229448	175.5
[M-H]-	267.232954	174.9
[M+NH4]+	286.274053	191.6
[M+K]+	307.203388	173.1
[M+H-H2O]+	251.237490	166.7
[M+HCOO]-	313.238431	192.9
[M+CH3COO]-	327.254081	199.6
[M+Na-2H]-	289.214896	171.9
[M]+	268.23968142	175.7
[M]-	268.24077858	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe