PubChemLite - Ptx-b (C19H33NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](/C(=C/CC(C)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O)/C)O)O

InChI

InChI=1S/C19H33NO3/c1-13(7-8-14(2)18(22)15(3)21)10-16-11-19(4,23)17-6-5-9-20(17)12-16/h8,10,13,15,17-18,21-23H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13?,15-,17+,18-,19+/m1/s1

InChIKey

WDSCDQQQRGGVPJ-AQABUGPSSA-N

Compound name

(E,2R,3R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol

Related CIDs

2D Structure

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]+	324.25331	185.1
[M+Na]+	346.23525	186.4
[M-H]-	322.23875	182.1
[M+NH4]+	341.27985	200.4
[M+K]+	362.20919	182.4
[M+H-H2O]+	306.24329	180.1
[M+HCOO]-	368.24423	192.0
[M+CH3COO]-	382.25988	204.1
[M+Na-2H]-	344.22070	178.6
[M]+	323.24548	178.6
[M]-	323.24658	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.25331

185.1

[M+Na]+

346.23525

186.4

[M-H]-

322.23875

182.1

[M+NH4]+

341.27985

200.4

[M+K]+

362.20919

182.4

[M+H-H2O]+

306.24329

180.1

[M+HCOO]-

368.24423

192.0

[M+CH3COO]-

382.25988

204.1

[M+Na-2H]-

344.22070

178.6

[M]+

323.24548

178.6

[M]-

323.24658

178.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ptx-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe