CID 10474155

(-)-3-o-acetylspectaline

Structural Information

Molecular Formula
C22H41NO3
SMILES
C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)OC(=O)C
InChI
InChI=1S/C22H41NO3/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25/h19,21-23H,4-17H2,1-3H3/t19-,21+,22-/m1/s1
InChIKey
LRKWDKCSHJWJST-BAGYTPMASA-N
Compound name
[(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

367.30865 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.315926 198.7
[M+Na]+ 390.297868 198.9
[M-H]- 366.301374 196.6
[M+NH4]+ 385.342473 209.0
[M+K]+ 406.271808 194.9
[M+H-H2O]+ 350.305910 190.4
[M+HCOO]- 412.306851 210.8
[M+CH3COO]- 426.322501 219.2
[M+Na-2H]- 388.283316 192.9
[M]+ 367.30810142 200.1
[M]- 367.30919858 200.1
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.