CID 177349

Montiporic acid b

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

C=CCCCCCCCC#CC#CCOCC(=O)O

InChI

InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2H,1,3-9,14-15H2,(H,17,18)

InChIKey

ODJULCBAODTNBX-UHFFFAOYSA-N

Compound name

2-tetradec-13-en-2,4-diynoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.1569 Da
Monoisotopic Mass: 4.4
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]+	263.16418	164.8
[M+Na]+	285.14612	172.5
[M-H]-	261.14962	164.2
[M+NH4]+	280.19072	175.6
[M+K]+	301.12006	168.2
[M+H-H2O]+	245.15416	151.0
[M+HCOO]-	307.15510	172.4
[M+CH3COO]-	321.17075	216.6
[M+Na-2H]-	283.13157	163.9
[M]+	262.15635	159.3
[M]-	262.15745	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.