CID 3045379

Lopobutan

Structural Information

Molecular Formula

C₁₉H₃₉NO₃

SMILES

CCCCCCCCCCCCOCCCNC(C)CC(=O)O

InChI

InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-15-23-16-13-14-20-18(2)17-19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22)

InChIKey

MLWPGZSCOZMERO-UHFFFAOYSA-N

Compound name

3-(3-dodecoxypropylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 329.293 Da
Monoisotopic Mass: 3.2
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]+	330.300276	190.7
[M+Na]+	352.282218	190.8
[M-H]-	328.285724	187.0
[M+NH4]+	347.326823	203.5
[M+K]+	368.256158	188.1
[M+H-H2O]+	312.290260	183.1
[M+HCOO]-	374.291201	208.5
[M+CH3COO]-	388.306851	215.1
[M+Na-2H]-	350.267666	188.0
[M]+	329.29245142	196.4
[M]-	329.29354858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe