PubChemLite - Taspine (C20H19NO6)

Structural Information

Molecular Formula

SMILES

CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC

InChI

InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3

InChIKey

MTAWKURMWOXCEO-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

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]+	370.12853	186.6
[M+Na]+	392.11047	198.0
[M-H]-	368.11397	195.5
[M+NH4]+	387.15507	200.7
[M+K]+	408.08441	198.5
[M+H-H2O]+	352.11851	177.1
[M+HCOO]-	414.11945	207.0
[M+CH3COO]-	428.13510	228.6
[M+Na-2H]-	390.09592	194.7
[M]+	369.12070	201.3
[M]-	369.12180	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

186.6

[M+Na]+

392.11047

198.0

[M-H]-

368.11397

195.5

[M+NH4]+

387.15507

200.7

[M+K]+

408.08441

198.5

[M+H-H2O]+

352.11851

177.1

[M+HCOO]-

414.11945

207.0

[M+CH3COO]-

428.13510

228.6

[M+Na-2H]-

390.09592

194.7

[M]+

369.12070

201.3

[M]-

369.12180

201.3

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

Taspine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe