CID 454091

N-decanoyl-beta-alanine

Structural Information

Molecular Formula
C13H25NO3
SMILES
CCCCCCCCCC(=O)NCCC(=O)O
InChI
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-12(15)14-11-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
InChIKey
UXYLDVKJEPKPBF-UHFFFAOYSA-N
Compound name
3-(decanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

243.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.19072 162.6
[M+Na]+ 266.17266 165.7
[M-H]- 242.17616 160.2
[M+NH4]+ 261.21726 178.9
[M+K]+ 282.14660 163.8
[M+H-H2O]+ 226.18070 156.3
[M+HCOO]- 288.18164 182.7
[M+CH3COO]- 302.19729 195.7
[M+Na-2H]- 264.15811 163.1
[M]+ 243.18289 165.3
[M]- 243.18399 165.3
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.