CID 56936050

1-methylpropyl-tridecanolide

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

CCC(C)C1CCCCCCCCCCCC(=O)O1

InChI

InChI=1S/C17H32O2/c1-3-15(2)16-13-11-9-7-5-4-6-8-10-12-14-17(18)19-16/h15-16H,3-14H2,1-2H3

InChIKey

LCSBQXXSNDOFFD-UHFFFAOYSA-N

Compound name

14-butan-2-yl-oxacyclotetradecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.24023 Da
Monoisotopic Mass: 6.4
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]+	269.24751	167.1
[M+Na]+	291.22945	167.5
[M-H]-	267.23295	167.7
[M+NH4]+	286.27405	178.9
[M+K]+	307.20339	167.6
[M+H-H2O]+	251.23749	164.0
[M+HCOO]-	313.23843	179.8
[M+CH3COO]-	327.25408	191.8
[M+Na-2H]-	289.21490	165.4
[M]+	268.23968	157.4
[M]-	268.24078	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.