CID 107881

Perhydrohistrionicotoxin

Structural Information

Molecular Formula
C19H37NO
SMILES
CCCCC[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2CCCC)O
InChI
InChI=1S/C19H37NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h16-18,20-21H,3-15H2,1-2H3/t16-,17-,18+,19-/m1/s1
InChIKey
BTKHRQIWTGOESJ-AKHDSKFASA-N
Compound name
(2R,6R,10S,11S)-11-butyl-2-pentyl-1-azaspiro[5.5]undecan-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

18
Patents

295.2875 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.29478 179.9
[M+Na]+ 318.27672 188.4
[M+NH4]+ 313.32132 188.8
[M+K]+ 334.25066 178.5
[M-H]- 294.28022 181.8
[M+Na-2H]- 316.26217 183.0
[M]+ 295.28695 181.6
[M]- 295.28805 181.6
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