CID 9818053

Lauroyl methyl beta-alanine

Structural Information

Molecular Formula
C16H31NO3
SMILES
CCCCCCCCCCCC(=O)N(C)CCC(=O)O
InChI
InChI=1S/C16H31NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20/h3-14H2,1-2H3,(H,19,20)
InChIKey
UNWFFCPRJXMCNV-UHFFFAOYSA-N
Compound name
3-[dodecanoyl(methyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2567
Patents

285.2304 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.23768 176.4
[M+Na]+ 308.21962 178.5
[M-H]- 284.22312 175.0
[M+NH4]+ 303.26422 191.7
[M+K]+ 324.19356 177.2
[M+H-H2O]+ 268.22766 169.5
[M+HCOO]- 330.22860 196.0
[M+CH3COO]- 344.24425 208.1
[M+Na-2H]- 306.20507 174.6
[M]+ 285.22985 181.5
[M]- 285.23095 181.5
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.