CID 9878914

(2s)-2-aminooctadecan-3-one

Structural Information

Molecular Formula

C₁₈H₃₇NO

SMILES

CCCCCCCCCCCCCCCC(=O)[C@H](C)N

InChI

InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/t17-/m0/s1

InChIKey

HNOAUFBMSISHIO-KRWDZBQOSA-N

Compound name

(2S)-2-aminooctadecan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 283.2875 Da
Monoisotopic Mass: 6.8
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]+	284.294776	181.1
[M+Na]+	306.276718	182.2
[M-H]-	282.280224	178.6
[M+NH4]+	301.321323	196.4
[M+K]+	322.250658	179.2
[M+H-H2O]+	266.284760	174.0
[M+HCOO]-	328.285701	199.7
[M+CH3COO]-	342.301351	210.2
[M+Na-2H]-	304.262166	178.2
[M]+	283.28695142	184.5
[M]-	283.28804858	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe