CID 70698462

Lyngbioic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCC[C@@H]1C[C@H]1CCC(=O)O

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-7-11-10-12(11)8-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12-/m1/s1

InChIKey

RLZULRFRISISCU-VXGBXAGGSA-N

Compound name

3-[(1R,2R)-2-heptylcyclopropyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 212.17763 Da
Monoisotopic Mass: 4.7
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]+	213.184906	151.2
[M+Na]+	235.166848	158.1
[M-H]-	211.170354	153.8
[M+NH4]+	230.211453	164.9
[M+K]+	251.140788	154.5
[M+H-H2O]+	195.174890	145.0
[M+HCOO]-	257.175831	171.4
[M+CH3COO]-	271.191481	192.0
[M+Na-2H]-	233.152296	153.1
[M]+	212.17708142	156.3
[M]-	212.17817858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe