CID 44147446

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

Structural Information

Molecular Formula
C24H49NO3
SMILES
CCCCCCCCCCCCCCCCCCOCCCNCCC(=O)O
InChI
InChI=1S/C24H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-18-20-25-21-19-24(26)27/h25H,2-23H2,1H3,(H,26,27)
InChIKey
KUXTXLYINCAPMS-UHFFFAOYSA-N
Compound name
3-(3-octadecoxypropylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.37125 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.378526 210.9
[M+Na]+ 422.360468 209.2
[M-H]- 398.363974 206.2
[M+NH4]+ 417.405073 218.9
[M+K]+ 438.334408 204.7
[M+H-H2O]+ 382.368510 202.4
[M+HCOO]- 444.369451 230.5
[M+CH3COO]- 458.385101 229.0
[M+Na-2H]- 420.345916 207.1
[M]+ 399.37070142 219.2
[M]- 399.37179858 219.2
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.