CID 5312616

6,9-heptadecadiynoic acid

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCCC#CCC#CCCCCC(=O)O

InChI

InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-7,10,13-16H2,1H3,(H,18,19)

InChIKey

ATMMZSXCKJDWSQ-UHFFFAOYSA-N

Compound name

heptadeca-6,9-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 262.19327 Da
Monoisotopic Mass: 5.5
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]+	263.20055	166.0
[M+Na]+	285.18249	173.4
[M-H]-	261.18599	165.3
[M+NH4]+	280.22709	176.9
[M+K]+	301.15643	168.9
[M+H-H2O]+	245.19053	152.3
[M+HCOO]-	307.19147	173.2
[M+CH3COO]-	321.20712	217.4
[M+Na-2H]-	283.16794	164.7
[M]+	262.19272	160.2
[M]-	262.19382	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe