CID 10416

Malvalic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCCCCCC1=C(C1)CCCCCCC(=O)O

InChI

InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)

InChIKey

HPSSZFFAYWBIPY-UHFFFAOYSA-N

Compound name

7-(2-octylcyclopropen-1-yl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 8
References: 1420
Patents: 280.24023 Da
Monoisotopic Mass: 6.2
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]+	281.247506	170.4
[M+Na]+	303.229448	176.2
[M-H]-	279.232954	172.4
[M+NH4]+	298.274053	181.6
[M+K]+	319.203388	171.2
[M+H-H2O]+	263.237490	163.3
[M+HCOO]-	325.238431	190.5
[M+CH3COO]-	339.254081	205.9
[M+Na-2H]-	301.214896	170.7
[M]+	280.23968142	178.7
[M]-	280.24077858	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe