CID 21116634

Methyl chaulmoograte

Structural Information

Molecular Formula

C₁₉H₃₄O₂

SMILES

COC(=O)CCCCCCCCCCCC[C@H]1CCC=C1

InChI

InChI=1S/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3/t18-/m1/s1

InChIKey

PEZOXKYCEXAUDW-GOSISDBHSA-N

Compound name

methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.2559 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]+	295.263176	181.0
[M+Na]+	317.245118	183.0
[M-H]-	293.248624	182.2
[M+NH4]+	312.289723	198.0
[M+K]+	333.219058	179.8
[M+H-H2O]+	277.253160	173.6
[M+HCOO]-	339.254101	201.0
[M+CH3COO]-	353.269751	205.1
[M+Na-2H]-	315.230566	179.1
[M]+	294.25535142	185.2
[M]-	294.25644858	185.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe