CID 10017236

Chembl466359

Structural Information

Molecular Formula

C₁₉H₃₂O₂

SMILES

CC(CCCCCC#CCCCC(=O)O)CCCCC=C

InChI

InChI=1S/C19H32O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h3,18H,1,4-6,8,10-17H2,2H3,(H,20,21)

InChIKey

QDFJJLKEXYAXFA-UHFFFAOYSA-N

Compound name

12-methyloctadec-17-en-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 292.24023 Da
Monoisotopic Mass: 6.8
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]+	293.24751	174.0
[M+Na]+	315.22945	178.8
[M-H]-	291.23295	170.8
[M+NH4]+	310.27405	187.4
[M+K]+	331.20339	173.9
[M+H-H2O]+	275.23749	162.0
[M+HCOO]-	337.23843	186.3
[M+CH3COO]-	351.25408	210.1
[M+Na-2H]-	313.21490	171.5
[M]+	292.23968	172.2
[M]-	292.24078	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.