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

16
Patents

369.32428 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.331556 203.4
[M+Na]+ 392.313498 202.9
[M-H]- 368.317004 200.7
[M+NH4]+ 387.358103 213.8
[M+K]+ 408.287438 200.2
[M+H-H2O]+ 352.321540 195.3
[M+HCOO]- 414.322481 221.0
[M+CH3COO]- 428.338131 225.8
[M+Na-2H]- 390.298946 198.4
[M]+ 369.32373142 210.8
[M]- 369.32482858 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