PubChemLite - Tabersonine (C21H24N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

InChI

InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

InChIKey

FNGGIPWAZSFKCN-ACRUOGEOSA-N

Compound name

methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

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]+	337.19106	181.9
[M+Na]+	359.17300	192.5
[M+NH4]+	354.21760	193.6
[M+K]+	375.14694	184.9
[M-H]-	335.17650	183.3
[M+Na-2H]-	357.15845	185.0
[M]+	336.18323	184.0
[M]-	336.18433	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19106

181.9

[M+Na]+

359.17300

192.5

[M+NH4]+

354.21760

193.6

[M+K]+

375.14694

184.9

[M-H]-

335.17650

183.3

[M+Na-2H]-

357.15845

185.0

[M]+

336.18323

184.0

[M]-

336.18433

184.0

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

Tabersonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe