CID 83243

Stearoyl methyl beta-alanine

Structural Information

Molecular Formula
C22H43NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)O
InChI
InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26/h3-20H2,1-2H3,(H,25,26)
InChIKey
GMHCJCQMNYOULB-UHFFFAOYSA-N
Compound name
3-[methyl(octadecanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

369.32428 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.33156 203.4
[M+Na]+ 392.31350 202.9
[M-H]- 368.31700 200.7
[M+NH4]+ 387.35810 213.8
[M+K]+ 408.28744 200.2
[M+H-H2O]+ 352.32154 195.3
[M+HCOO]- 414.32248 221.0
[M+CH3COO]- 428.33813 225.8
[M+Na-2H]- 390.29895 198.4
[M]+ 369.32373 210.8
[M]- 369.32483 210.8
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

patents stripe