CID 477530

Chembl85738

Structural Information

Molecular Formula
C18H36NO4
SMILES
CCCCCCCCCC[C@]1(C[N+](C[C@H](O1)CC(=O)O)(C)C)O
InChI
InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-18(22)15-19(2,3)14-16(23-18)13-17(20)21/h16,22H,4-15H2,1-3H3/p+1/t16-,18+/m1/s1
InChIKey
GSERBRKCFOZBGB-AEFFLSMTSA-O
Compound name
2-[(2R,6S)-6-decyl-6-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

330.26443 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27171 180.5
[M+Na]+ 353.25365 183.6
[M-H]- 329.25715 179.3
[M+NH4]+ 348.29825 194.5
[M+K]+ 369.22759 176.3
[M+H-H2O]+ 313.26169 177.8
[M+HCOO]- 375.26263 192.1
[M+CH3COO]- 389.27828 199.6
[M+Na-2H]- 351.23910 184.0
[M]+ 330.26388 181.0
[M]- 330.26498 181.0
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.