CID 14239842

N-palmitoyl threonine

Structural Information

Molecular Formula
C20H39NO4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O
InChI
InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/t17-,19+/m1/s1
InChIKey
JOIXCEREMHWULC-MJGOQNOKSA-N
Compound name
(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

357.2879 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.29518 197.7
[M+Na]+ 380.27712 196.9
[M-H]- 356.28062 192.7
[M+NH4]+ 375.32172 204.0
[M+K]+ 396.25106 194.2
[M+H-H2O]+ 340.28516 190.4
[M+HCOO]- 402.28610 212.2
[M+CH3COO]- 416.30175 217.8
[M+Na-2H]- 378.26257 191.6
[M]+ 357.28735 201.2
[M]- 357.28845 201.2
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