CID 18427123

Myristoyl methyl beta-alanine

Structural Information

Molecular Formula
C18H35NO3
SMILES
CCCCCCCCCCCCCC(=O)N(C)CCC(=O)O
InChI
InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)19(2)16-15-18(21)22/h3-16H2,1-2H3,(H,21,22)
InChIKey
DCVMAYAWOPBYKB-UHFFFAOYSA-N
Compound name
3-[methyl(tetradecanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

438
Patents

313.2617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.26898 185.5
[M+Na]+ 336.25092 186.7
[M-H]- 312.25442 183.6
[M+NH4]+ 331.29552 199.7
[M+K]+ 352.22486 185.0
[M+H-H2O]+ 296.25896 178.2
[M+HCOO]- 358.25990 204.4
[M+CH3COO]- 372.27555 214.0
[M+Na-2H]- 334.23637 182.6
[M]+ 313.26115 191.4
[M]- 313.26225 191.4
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