CID 14961184

56255-31-3

Structural Information

Molecular Formula
C19H37NO3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKey
NRBFOSKZAWRBJI-KRWDZBQOSA-N
Compound name
(2S)-2-(hexadecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

228
Patents

327.27734 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.28462 190.2
[M+Na]+ 350.26656 190.5
[M-H]- 326.27006 186.7
[M+NH4]+ 345.31116 203.1
[M+K]+ 366.24050 187.7
[M+H-H2O]+ 310.27460 182.9
[M+HCOO]- 372.27554 207.3
[M+CH3COO]- 386.29119 214.4
[M+Na-2H]- 348.25201 186.3
[M]+ 327.27679 194.5
[M]- 327.27789 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe