CID 70678827

1-deoxymethyl-3-dehydrosphinganine(1+)

Structural Information

Molecular Formula

C₁₇H₃₅NO

SMILES

CCCCCCCCCCCCCCCC(=O)CN

InChI

InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3

InChIKey

MVSICBRQHSIVQP-UHFFFAOYSA-N

Compound name

1-aminoheptadecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 269.27185 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]+	270.27913	175.6
[M+Na]+	292.26107	177.4
[M-H]-	268.26457	173.3
[M+NH4]+	287.30567	191.5
[M+K]+	308.23501	174.2
[M+H-H2O]+	252.26911	168.6
[M+HCOO]-	314.27005	195.5
[M+CH3COO]-	328.28570	206.5
[M+Na-2H]-	290.24652	174.6
[M]+	269.27130	179.3
[M]-	269.27240	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe