CID 57508456

Diethyl palmitoyl aspartate

Structural Information

Molecular Formula
C24H45NO5
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C24H45NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(28)30-6-3)20-23(27)29-5-2/h21H,4-20H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKey
HQXMTDSLKXAPTA-NRFANRHFSA-N
Compound name
diethyl (2S)-2-(hexadecanoylamino)butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

427.32977 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.33705 220.8
[M+Na]+ 450.31899 230.5
[M-H]- 426.32249 216.2
[M+NH4]+ 445.36359 226.4
[M+K]+ 466.29293 226.2
[M+H-H2O]+ 410.32703 207.7
[M+HCOO]- 472.32797 225.4
[M+CH3COO]- 486.34362 234.1
[M+Na-2H]- 448.30444 209.4
[M]+ 427.32922 219.8
[M]- 427.33032 219.8
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