CID 477538

Chembl83767

Structural Information

Molecular Formula
C22H44NO4
SMILES
CCCCCCCCCCCCCC[C@]1(C[N+](C[C@H](O1)CC(=O)O)(C)C)O
InChI
InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)19-23(2,3)18-20(27-22)17-21(24)25/h20,26H,4-19H2,1-3H3/p+1/t20-,22+/m1/s1
InChIKey
HSPCYTRRYYAFIK-IRLDBZIGSA-O
Compound name
2-[(2R,6S)-6-hydroxy-4,4-dimethyl-6-tetradecylmorpholin-4-ium-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.32703 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.33431 198.0
[M+Na]+ 409.31625 199.4
[M-H]- 385.31975 196.0
[M+NH4]+ 404.36085 209.7
[M+K]+ 425.29019 191.2
[M+H-H2O]+ 369.32429 194.6
[M+HCOO]- 431.32523 208.2
[M+CH3COO]- 445.34088 211.4
[M+Na-2H]- 407.30170 199.5
[M]+ 386.32648 200.0
[M]- 386.32758 200.0
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.