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

5
Patents

367.30865 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.31593 198.7
[M+Na]+ 390.29787 198.9
[M-H]- 366.30137 196.6
[M+NH4]+ 385.34247 209.0
[M+K]+ 406.27181 194.9
[M+H-H2O]+ 350.30591 190.4
[M+HCOO]- 412.30685 210.8
[M+CH3COO]- 426.32250 219.2
[M+Na-2H]- 388.28332 192.9
[M]+ 367.30810 200.1
[M]- 367.30920 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

literature stripe

Patent stripe

patents stripe