CID 5317633

Ginsenoyne b

Structural Information

Molecular Formula

C₁₇H₂₃ClO₂

SMILES

C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl

InChI

InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2

InChIKey

MORPELUWUARUFU-UHFFFAOYSA-N

Compound name

10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 294.13867 Da
Monoisotopic Mass: 4.2
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]+	295.14595	173.2
[M+Na]+	317.12789	181.0
[M-H]-	293.13139	171.9
[M+NH4]+	312.17249	183.3
[M+K]+	333.10183	174.5
[M+H-H2O]+	277.13593	160.6
[M+HCOO]-	339.13687	175.5
[M+CH3COO]-	353.15252	219.0
[M+Na-2H]-	315.11334	169.5
[M]+	294.13812	166.1
[M]-	294.13922	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe