CID 55652

Spiradoline

Structural Information

Molecular Formula
C22H30Cl2N2O2
SMILES
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
InChIKey
NYKCGQQJNVPOLU-ONTIZHBOSA-N
Compound name
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

166
References

1395
Patents

424.16843 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17571 198.8
[M+Na]+ 447.15765 208.9
[M+NH4]+ 442.20225 208.4
[M+K]+ 463.13159 203.0
[M-H]- 423.16115 205.7
[M+Na-2H]- 445.14310 204.4
[M]+ 424.16788 202.7
[M]- 424.16898 202.7
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