CID 10104200

(r)-10-methyl-6-undecanolide

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)CCC[C@H]1CCCCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-10(2)6-5-8-11-7-3-4-9-12(13)14-11/h10-11H,3-9H2,1-2H3/t11-/m1/s1

InChIKey

UBMFFGFEUOLSRP-LLVKDONJSA-N

Compound name

(7R)-7-(4-methylpentyl)oxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 198.16199 Da
Monoisotopic Mass: 3.5
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]+	199.169266	140.8
[M+Na]+	221.151208	142.9
[M-H]-	197.154714	144.9
[M+NH4]+	216.195813	157.5
[M+K]+	237.125148	147.1
[M+H-H2O]+	181.159250	135.8
[M+HCOO]-	243.160191	158.2
[M+CH3COO]-	257.175841	188.1
[M+Na-2H]-	219.136656	143.7
[M]+	198.16144142	136.9
[M]-	198.16253858	136.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.