CID 16205062

31977-95-4

Structural Information

Molecular Formula

C₂₃H₄₇NO₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)N

InChI

InChI=1S/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)27-21-23(24,4-2)20-25/h25H,3-21,24H2,1-2H3

InChIKey

KHYKTXHJBKSIRI-UHFFFAOYSA-N

Compound name

[2-amino-2-(hydroxymethyl)butyl] octadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 385.3556 Da
Monoisotopic Mass: 7.7
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]+	386.362876	207.9
[M+Na]+	408.344818	207.1
[M-H]-	384.348324	203.2
[M+NH4]+	403.389423	206.4
[M+K]+	424.318758	203.1
[M+H-H2O]+	368.352860	200.3
[M+HCOO]-	430.353801	218.3
[M+CH3COO]-	444.369451	225.3
[M+Na-2H]-	406.330266	204.3
[M]+	385.35505142	214.2
[M]-	385.35614858	214.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe