CID 6440480

Pumiliotoxin 251d

Structural Information

Molecular Formula
C16H29NO
SMILES
CCCC[C@@H](C)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O
InChI
InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10-/t13-,15+,16+/m1/s1
InChIKey
OKTQTXDNHCOLHT-AJKPHIATSA-N
Compound name
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

11
Patents

251.22491 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.23219 165.7
[M+Na]+ 274.21413 173.8
[M+NH4]+ 269.25873 174.8
[M+K]+ 290.18807 167.0
[M-H]- 250.21763 166.0
[M+Na-2H]- 272.19958 167.6
[M]+ 251.22436 166.7
[M]- 251.22546 166.7
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