CID 6437364

Histrionicotoxin

Structural Information

Molecular Formula
C19H25NO
SMILES
C#C/C=C\C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C\C#C)O
InChI
InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5-,12-6-/t16-,17-,18+,19-/m1/s1
InChIKey
JBRYWENFVHQBGY-AFVFYVOOSA-N
Compound name
(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-[(Z)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

51
References

99
Patents

283.1936 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.20088 174.4
[M+Na]+ 306.18282 182.8
[M-H]- 282.18632 174.3
[M+NH4]+ 301.22742 184.6
[M+K]+ 322.15676 171.9
[M+H-H2O]+ 266.19086 160.3
[M+HCOO]- 328.19180 176.0
[M+CH3COO]- 342.20745 216.9
[M+Na-2H]- 304.16827 172.0
[M]+ 283.19305 159.4
[M]- 283.19415 159.4
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