CID 202646

13065-47-9

Structural Information

Molecular Formula

C₁₆H₂₈O₃

SMILES

C1CC(C(=O)C1)CCCCCCCCCCC(=O)O

InChI

InChI=1S/C16H28O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14H,1-13H2,(H,18,19)

InChIKey

YKOYAVNSEZZQLZ-UHFFFAOYSA-N

Compound name

11-(2-oxocyclopentyl)undecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.20386 Da
Monoisotopic Mass: 4.4
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]+	269.211136	169.9
[M+Na]+	291.193078	172.8
[M-H]-	267.196584	170.2
[M+NH4]+	286.237683	187.1
[M+K]+	307.167018	169.5
[M+H-H2O]+	251.201120	163.5
[M+HCOO]-	313.202061	188.3
[M+CH3COO]-	327.217711	196.9
[M+Na-2H]-	289.178526	167.7
[M]+	268.20331142	170.8
[M]-	268.20440858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe