CID 5282994

11-keto pentadecanoic acid

Structural Information

Molecular Formula

C₁₅H₂₈O₃

SMILES

CCCCC(=O)CCCCCCCCCC(=O)O

InChI

InChI=1S/C15H28O3/c1-2-3-11-14(16)12-9-7-5-4-6-8-10-13-15(17)18/h2-13H2,1H3,(H,17,18)

InChIKey

UQTMRLUPIGBYIJ-UHFFFAOYSA-N

Compound name

11-oxopentadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 256.20386 Da
Monoisotopic Mass: 4.2
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]+	257.211136	167.6
[M+Na]+	279.193078	170.7
[M-H]-	255.196584	164.9
[M+NH4]+	274.237683	183.7
[M+K]+	295.167018	168.3
[M+H-H2O]+	239.201120	161.5
[M+HCOO]-	301.202061	186.0
[M+CH3COO]-	315.217711	197.4
[M+Na-2H]-	277.178526	166.8
[M]+	256.20331142	172.0
[M]-	256.20440858	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe