CID 6434971

Pumiliotoxin a

Structural Information

Molecular Formula

SMILES

CC[C@@H](/C(=C/CC(C)/C=C\1/C[C@](C2CCCN2C1)(C)O)/C)O

InChI

InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14?,17-,18?,19-/m0/s1

InChIKey

CUBVJLHFQCEJGM-BQAOJKSRSA-N

Compound name

(6Z,8S)-6-[(E,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol

Related CIDs

2D Structure

1
Annotation Hits: 11
References: 12
Patents: 307.25113 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.25841	182.0
[M+Na]+	330.24035	184.2
[M-H]-	306.24385	180.4
[M+NH4]+	325.28495	198.9
[M+K]+	346.21429	179.8
[M+H-H2O]+	290.24839	176.6
[M+HCOO]-	352.24933	191.4
[M+CH3COO]-	366.26498	203.4
[M+Na-2H]-	328.22580	177.0
[M]+	307.25058	176.5
[M]-	307.25168	176.5

Literature stripe

Patent stripe