CID 46214743

Anthelminthicins a

Structural Information

Molecular Formula

C₁₆H₂₆O₃

SMILES

C1CC=C(C1)C(=O)CCCCCCCCCC(=O)O

InChI

InChI=1S/C16H26O3/c17-15(14-10-8-9-11-14)12-6-4-2-1-3-5-7-13-16(18)19/h10H,1-9,11-13H2,(H,18,19)

InChIKey

BTRMYWIRJSMBSF-UHFFFAOYSA-N

Compound name

11-(cyclopenten-1-yl)-11-oxoundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 266.1882 Da
Monoisotopic Mass: 4.2
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]+	267.195476	169.6
[M+Na]+	289.177418	172.3
[M-H]-	265.180924	170.1
[M+NH4]+	284.222023	186.7
[M+K]+	305.151358	169.4
[M+H-H2O]+	249.185460	163.0
[M+HCOO]-	311.186401	188.5
[M+CH3COO]-	325.202051	196.1
[M+Na-2H]-	287.162866	167.7
[M]+	266.18765142	171.0
[M]-	266.18874858	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe