CID 162685

Gaba-stearamide

Structural Information

Molecular Formula
C22H43NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O
InChI
InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
InChIKey
CCGXSETVBNBVKJ-UHFFFAOYSA-N
Compound name
4-(octadecanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

45
Patents

369.32428 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.331556 202.4
[M+Na]+ 392.313498 201.7
[M-H]- 368.317004 198.3
[M+NH4]+ 387.358103 213.6
[M+K]+ 408.287438 197.6
[M+H-H2O]+ 352.321540 194.5
[M+HCOO]- 414.322481 219.5
[M+CH3COO]- 428.338131 222.5
[M+Na-2H]- 390.298946 198.3
[M]+ 369.32373142 208.5
[M]- 369.32482858 208.5
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