CID 44123560

Legionella autoinducer-1

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCCCCCCCCC(=O)[C@H](CC)O

InChI

InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1

InChIKey

BQRGHMCHOJLOLX-AWEZNQCLSA-N

Compound name

(3S)-3-hydroxypentadecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 242.22458 Da
Monoisotopic Mass: 5.4
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]+	243.23186	166.5
[M+Na]+	265.21380	169.4
[M-H]-	241.21730	163.8
[M+NH4]+	260.25840	183.4
[M+K]+	281.18774	167.1
[M+H-H2O]+	225.22184	160.6
[M+HCOO]-	287.22278	184.5
[M+CH3COO]-	301.23843	196.3
[M+Na-2H]-	263.19925	165.6
[M]+	242.22403	170.1
[M]-	242.22513	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe