CID 5470308

Allopumiliotoxin 267a

Structural Information

Molecular Formula
C16H29NO2
SMILES
CCCC[C@@H](C)/C=C/1\CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O
InChI
InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14+,15-,16-/m1/s1
InChIKey
LWXKAVPXEDNHLL-VRUXTKGDSA-N
Compound name
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

25
Patents

267.21982 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.22710 168.2
[M+Na]+ 290.20904 175.6
[M+NH4]+ 285.25364 176.4
[M+K]+ 306.18298 169.9
[M-H]- 266.21254 167.5
[M+Na-2H]- 288.19449 168.9
[M]+ 267.21927 168.8
[M]- 267.22037 168.8
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