PubChemLite - Calebassinine i (C19H23N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C[N+]2(CCC34[C@@H]2C[C@@H]1[C@@]3(C(=O)NC5=CC=CC=C45)O)C

InChI

InChI=1S/C19H22N2O2/c1-3-12-11-21(2)9-8-18-13-6-4-5-7-15(13)20-17(22)19(18,23)14(12)10-16(18)21/h3-7,14,16,23H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,18?,19-,21?/m0/s1

InChIKey

WATMEZQRQJFYSN-OTPNHHQXSA-O

Compound name

(10R,11S,12Z,17S)-12-ethylidene-10-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,10.02,7.014,17]octadeca-2,4,6-trien-9-one

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]+	312.18324	174.1
[M+Na]+	334.16518	182.3
[M-H]-	310.16868	174.4
[M+NH4]+	329.20978	198.3
[M+K]+	350.13912	168.7
[M+H-H2O]+	294.17322	168.8
[M+HCOO]-	356.17416	181.7
[M+CH3COO]-	370.18981	182.8
[M+Na-2H]-	332.15063	179.2
[M]+	311.17541	168.9
[M]-	311.17651	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.18324

174.1

[M+Na]+

334.16518

182.3

[M-H]-

310.16868

174.4

[M+NH4]+

329.20978

198.3

[M+K]+

350.13912

168.7

[M+H-H2O]+

294.17322

168.8

[M+HCOO]-

356.17416

181.7

[M+CH3COO]-

370.18981

182.8

[M+Na-2H]-

332.15063

179.2

[M]+

311.17541

168.9

[M]-

311.17651

168.9

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

Calebassinine i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe