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

13
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 179.7
[M+Na]+ 318.27672 180.5
[M-H]- 294.28022 178.6
[M+NH4]+ 313.32132 194.5
[M+K]+ 334.25066 175.4
[M+H-H2O]+ 278.28476 172.2
[M+HCOO]- 340.28570 189.4
[M+CH3COO]- 354.30135 200.9
[M+Na-2H]- 316.26217 178.2
[M]+ 295.28695 171.9
[M]- 295.28805 171.9
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.