CID 477540

Chembl48257

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCCCCCCCCCCC[C@]1(C[N+](C[C@H](O1)CC(=O)O)(C)C)O
InChI
InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/p+1/t21-,23+/m1/s1
InChIKey
SPDGRWIGMIHIAC-GGAORHGYSA-O
Compound name
2-[(2R,6S)-6-hydroxy-4,4-dimethyl-6-pentadecylmorpholin-4-ium-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

400.34268 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34996 202.3
[M+Na]+ 423.33190 203.2
[M-H]- 399.33540 200.1
[M+NH4]+ 418.37650 213.4
[M+K]+ 439.30584 194.8
[M+H-H2O]+ 383.33994 198.8
[M+HCOO]- 445.34088 212.2
[M+CH3COO]- 459.35653 214.4
[M+Na-2H]- 421.31735 203.3
[M]+ 400.34213 204.7
[M]- 400.34323 204.7
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.