CID 76970188

N-(9,12-octadecadienoyl)-glutamine

Structural Information

Molecular Formula
C23H40N2O4
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C23H40N2O4/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/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1
InChIKey
HDRFYISWHFCNJB-GSNKCQISSA-N
Compound name
(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

408.2988 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.30608 209.7
[M+Na]+ 431.28802 208.1
[M-H]- 407.29152 209.6
[M+NH4]+ 426.33262 212.9
[M+K]+ 447.26196 203.6
[M+H-H2O]+ 391.29606 201.4
[M+HCOO]- 453.29700 213.8
[M+CH3COO]- 467.31265 230.1
[M+Na-2H]- 429.27347 202.1
[M]+ 408.29825 205.6
[M]- 408.29935 205.6
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