CID 11065049

Lyngbic acid

Structural Information

Molecular Formula

C₁₅H₂₈O₃

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)O)OC

InChI

InChI=1S/C15H28O3/c1-3-4-5-6-8-11-14(18-2)12-9-7-10-13-15(16)17/h7,9,14H,3-6,8,10-13H2,1-2H3,(H,16,17)/b9-7+/t14-/m0/s1

InChIKey

DHIPOEWPWSLXNL-KGXGESDWSA-N

Compound name

(E,7S)-7-methoxytetradec-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 13
Patents: 256.20386 Da
Monoisotopic Mass: 4.3
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	167.8
[M+Na]+	279.193078	171.0
[M-H]-	255.196584	165.2
[M+NH4]+	274.237683	184.1
[M+K]+	295.167018	168.7
[M+H-H2O]+	239.201120	161.8
[M+HCOO]-	301.202061	186.3
[M+CH3COO]-	315.217711	196.7
[M+Na-2H]-	277.178526	167.1
[M]+	256.20331142	172.2
[M]-	256.20440858	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe