CID 477536

Chembl84480

Structural Information

Molecular Formula
C21H42NO4
SMILES
CCCCCCCCCCCCC[C@]1(C[N+](C[C@H](O1)CC(=O)O)(C)C)O
InChI
InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(25)18-22(2,3)17-19(26-21)16-20(23)24/h19,25H,4-18H2,1-3H3/p+1/t19-,21+/m1/s1
InChIKey
JLNVGCLYVYILNI-CTNGQTDRSA-O
Compound name
2-[(2R,6S)-6-hydroxy-4,4-dimethyl-6-tridecylmorpholin-4-ium-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.31137 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.31865 193.6
[M+Na]+ 395.30059 195.4
[M-H]- 371.30409 191.8
[M+NH4]+ 390.34519 205.9
[M+K]+ 411.27453 187.5
[M+H-H2O]+ 355.30863 190.4
[M+HCOO]- 417.30957 204.2
[M+CH3COO]- 431.32522 208.5
[M+Na-2H]- 393.28604 195.7
[M]+ 372.31082 195.3
[M]- 372.31192 195.3
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

No patent data available for this compound.