CID 10880741

(2r)-2-hydroperoxyhexadecanoate

Structural Information

Molecular Formula

C₁₆H₃₂O₄

SMILES

CCCCCCCCCCCCCC[C@H](C(=O)O)OO

InChI

InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20-19)16(17)18/h15,19H,2-14H2,1H3,(H,17,18)/t15-/m1/s1

InChIKey

IVNJLKVSGFEPKH-OAHLLOKOSA-N

Compound name

(2R)-2-hydroperoxyhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.23007 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]+	289.237346	176.8
[M+Na]+	311.219288	178.6
[M-H]-	287.222794	172.4
[M+NH4]+	306.263893	190.9
[M+K]+	327.193228	176.3
[M+H-H2O]+	271.227330	170.4
[M+HCOO]-	333.228271	193.4
[M+CH3COO]-	347.243921	200.6
[M+Na-2H]-	309.204736	175.0
[M]+	288.22952142	181.8
[M]-	288.23061858	181.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.