Hetisine (C20H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O

InChI

InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19-,20-/m0/s1

InChIKey

PIWJSAMCEMZIDO-WLSCSOIGSA-N

Compound name

(1S,3S,5R,10R,11R,14R,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol

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]+	330.206376	162.5
[M+Na]+	352.188318	164.5
[M-H]-	328.191824	157.0
[M+NH4]+	347.232923	190.3
[M+K]+	368.162258	155.9
[M+H-H2O]+	312.196360	153.8
[M+HCOO]-	374.197301	156.2
[M+CH3COO]-	388.212951	167.8
[M+Na-2H]-	350.173766	163.3
[M]+	329.19855142	161.8
[M]-	329.19964858	161.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.206376

162.5

[M+Na]+

352.188318

164.5

[M-H]-

328.191824

157.0

[M+NH4]+

347.232923

190.3

[M+K]+

368.162258

155.9

[M+H-H2O]+

312.196360

153.8

[M+HCOO]-

374.197301

156.2

[M+CH3COO]-

388.212951

167.8

[M+Na-2H]-

350.173766

163.3

[M]+

329.19855142

161.8

[M]-

329.19964858

161.8

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

Hetisine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe