CID 71300798

N-(3-(isotridecyloxy)propyl)-beta-alanine

Structural Information

Molecular Formula
C19H39NO3
SMILES
CC(C)CCCCCCCCCCOCCCNCCC(=O)O
InChI
InChI=1S/C19H39NO3/c1-18(2)12-9-7-5-3-4-6-8-10-16-23-17-11-14-20-15-13-19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22)
InChIKey
PYPVEPQAMZXSPN-UHFFFAOYSA-N
Compound name
3-[3-(11-methyldodecoxy)propylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.