CID 6454082

Sodium (z)-n-9-octadecyl-beta-alaninate

Structural Information

Molecular Formula
C21H43NO2
SMILES
CCCCCCCCCC(CCCCCCCC)NCCC(=O)O
InChI
InChI=1S/C21H43NO2/c1-3-5-7-9-11-13-15-17-20(22-19-18-21(23)24)16-14-12-10-8-6-4-2/h20,22H,3-19H2,1-2H3,(H,23,24)
InChIKey
RPUJWXPJLUFBGC-UHFFFAOYSA-N
Compound name
3-(octadecan-9-ylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.32938 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.33666 196.9
[M+Na]+ 364.31860 196.3
[M-H]- 340.32210 192.9
[M+NH4]+ 359.36320 209.4
[M+K]+ 380.29254 192.6
[M+H-H2O]+ 324.32664 189.3
[M+HCOO]- 386.32758 213.9
[M+CH3COO]- 400.34323 219.1
[M+Na-2H]- 362.30405 193.2
[M]+ 341.32883 202.0
[M]- 341.32993 202.0
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.