CID 9860720

Schembl775505

Structural Information

Molecular Formula

C₁₇H₃₇NO₂

SMILES

CCCCCCCCCCCCCCC(CO)(CO)N

InChI

InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18,15-19)16-20/h19-20H,2-16,18H2,1H3

InChIKey

BXIWYZLGTUWLCD-UHFFFAOYSA-N

Compound name

2-amino-2-tetradecylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 459
Patents: 287.28244 Da
Monoisotopic Mass: 5.0
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]+	288.289716	179.6
[M+Na]+	310.271658	180.8
[M-H]-	286.275164	174.6
[M+NH4]+	305.316263	193.6
[M+K]+	326.245598	176.9
[M+H-H2O]+	270.279700	173.4
[M+HCOO]-	332.280641	196.0
[M+CH3COO]-	346.296291	203.7
[M+Na-2H]-	308.257106	179.7
[M]+	287.28189142	181.7
[M]-	287.28298858	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe