CID 171121340

Turneroic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCC1C(O1)C(CCCCCCCCCC(=O)O)O

InChI

InChI=1S/C18H34O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)

InChIKey

BTMXTMNQUDQPJN-UHFFFAOYSA-N

Compound name

11-hydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.2457 Da
Monoisotopic Mass: 5.0
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]+	315.252976	178.3
[M+Na]+	337.234918	182.5
[M-H]-	313.238424	179.3
[M+NH4]+	332.279523	186.0
[M+K]+	353.208858	178.9
[M+H-H2O]+	297.242960	171.0
[M+HCOO]-	359.243901	193.9
[M+CH3COO]-	373.259551	208.4
[M+Na-2H]-	335.220366	177.2
[M]+	314.24515142	186.4
[M]-	314.24624858	186.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.