CID 197197

N-palmitoyl gaba

Structural Information

Molecular Formula
C20H39NO3
SMILES
CCCCCCCCCCCCCCCC(=O)NCCCC(=O)O
InChI
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
InChIKey
YLKMEQOADSECIK-UHFFFAOYSA-N
Compound name
4-(hexadecanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

52
Patents

341.293 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.30028 193.7
[M+Na]+ 364.28222 193.8
[M-H]- 340.28572 190.0
[M+NH4]+ 359.32682 206.1
[M+K]+ 380.25616 190.3
[M+H-H2O]+ 324.29026 186.1
[M+HCOO]- 386.29120 211.5
[M+CH3COO]- 400.30685 216.6
[M+Na-2H]- 362.26767 190.6
[M]+ 341.29245 199.1
[M]- 341.29355 199.1
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