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	182.6
[M+Na]+	392.11047	199.5
[M+NH4]+	387.15507	190.3
[M+K]+	408.08441	192.6
[M-H]-	368.11397	188.5
[M+Na-2H]-	390.09592	186.1
[M]+	369.12070	187.0
[M]-	369.12180	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

182.6

[M+Na]+

392.11047

199.5

[M+NH4]+

387.15507

190.3

[M+K]+

408.08441

192.6

[M-H]-

368.11397

188.5

[M+Na-2H]-

390.09592

186.1

[M]+

369.12070

187.0

[M]-

369.12180

187.0

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