CID 477534

Chembl420228

Structural Information

Molecular Formula
C20H40NO4
SMILES
CCCCCCCCCCCC[C@]1(C[N+](C[C@H](O1)CC(=O)O)(C)C)O
InChI
InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-20(24)17-21(2,3)16-18(25-20)15-19(22)23/h18,24H,4-17H2,1-3H3/p+1/t18-,20+/m1/s1
InChIKey
MAVSIXFEWDQVGP-QUCCMNQESA-O
Compound name
2-[(2R,6S)-6-dodecyl-6-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.29575 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.30303 189.3
[M+Na]+ 381.28497 191.5
[M-H]- 357.28847 187.7
[M+NH4]+ 376.32957 202.2
[M+K]+ 397.25891 183.8
[M+H-H2O]+ 341.29301 186.3
[M+HCOO]- 403.29395 200.2
[M+CH3COO]- 417.30960 205.5
[M+Na-2H]- 379.27042 191.8
[M]+ 358.29520 190.6
[M]- 358.29630 190.6
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.