CID 52922074

N-stearoyl glutamine

Structural Information

Molecular Formula
C23H44N2O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/t20-/m0/s1
InChIKey
TUFYLPJQXJGHQO-FQEVSTJZSA-N
Compound name
(2S)-5-amino-2-(octadecanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

412.3301 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.33738 212.2
[M+Na]+ 435.31932 209.9
[M-H]- 411.32282 212.6
[M+NH4]+ 430.36392 216.9
[M+K]+ 451.29326 206.6
[M+H-H2O]+ 395.32736 203.7
[M+HCOO]- 457.32830 216.7
[M+CH3COO]- 471.34395 232.9
[M+Na-2H]- 433.30477 204.6
[M]+ 412.32955 210.7
[M]- 412.33065 210.7
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