CID 5312679

13,17-octadecadiynoic acid

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

C#CCCC#CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-4,7-17H2,(H,19,20)

InChIKey

CRHGIPODUYXPAD-UHFFFAOYSA-N

Compound name

octadeca-13,17-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 276.20892 Da
Monoisotopic Mass: 6.0
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]+	277.21620	167.8
[M+Na]+	299.19814	174.9
[M-H]-	275.20164	167.0
[M+NH4]+	294.24274	178.3
[M+K]+	315.17208	170.2
[M+H-H2O]+	259.20618	154.0
[M+HCOO]-	321.20712	174.8
[M+CH3COO]-	335.22277	220.1
[M+Na-2H]-	297.18359	166.3
[M]+	276.20837	162.4
[M]-	276.20947	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe