CID 129017397

Nocuolin a

Structural Information

Molecular Formula

C₁₆H₃₀N₂O₃

SMILES

CCCCCC1CC(=NN(O1)C(=O)CCO)CCCCC

InChI

InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3

InChIKey

MPGIDXBHXRMMSY-UHFFFAOYSA-N

Compound name

1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 53
Patents: 298.22565 Da
Monoisotopic Mass: 3.1
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]+	299.23293	177.5
[M+Na]+	321.21487	181.3
[M-H]-	297.21837	176.1
[M+NH4]+	316.25947	188.3
[M+K]+	337.18881	179.3
[M+H-H2O]+	281.22291	168.8
[M+HCOO]-	343.22385	191.6
[M+CH3COO]-	357.23950	203.6
[M+Na-2H]-	319.20032	177.6
[M]+	298.22510	180.5
[M]-	298.22620	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe