CID 5282764

16e-octadecenoic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₂

SMILES

C/C=C/CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3H,4-17H2,1H3,(H,19,20)/b3-2+

InChIKey

DPUHOWDIWWPPIP-NSCUHMNNSA-N

Compound name

(E)-octadec-16-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 282.2559 Da
Monoisotopic Mass: 7.3
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]+	283.26318	177.9
[M+Na]+	305.24512	180.1
[M-H]-	281.24862	174.6
[M+NH4]+	300.28972	193.2
[M+K]+	321.21906	176.0
[M+H-H2O]+	265.25316	171.4
[M+HCOO]-	327.25410	196.1
[M+CH3COO]-	341.26975	203.0
[M+Na-2H]-	303.23057	176.8
[M]+	282.25535	182.6
[M]-	282.25645	182.6

Literature stripe

literature stripe

Patent stripe

patents stripe