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

22
Patents

267.21982 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.227096 169.0
[M+Na]+ 290.209038 173.5
[M-H]- 266.212544 168.1
[M+NH4]+ 285.253643 188.0
[M+K]+ 306.182978 169.3
[M+H-H2O]+ 250.217080 163.7
[M+HCOO]- 312.218021 181.1
[M+CH3COO]- 326.233671 195.2
[M+Na-2H]- 288.194486 167.1
[M]+ 267.21927142 164.8
[M]- 267.22036858 164.8
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