PubChemLite - Aspidospermine (C22H30N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C

InChI

InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1

InChIKey

ARQOGCYMPUOVHK-ZHHKINOHSA-N

Compound name

1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

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]+	355.23802	189.2
[M+Na]+	377.21996	194.9
[M-H]-	353.22346	192.2
[M+NH4]+	372.26456	210.5
[M+K]+	393.19390	189.2
[M+H-H2O]+	337.22800	180.2
[M+HCOO]-	399.22894	198.1
[M+CH3COO]-	413.24459	197.4
[M+Na-2H]-	375.20541	187.6
[M]+	354.23019	187.5
[M]-	354.23129	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.23802

189.2

[M+Na]+

377.21996

194.9

[M-H]-

353.22346

192.2

[M+NH4]+

372.26456

210.5

[M+K]+

393.19390

189.2

[M+H-H2O]+

337.22800

180.2

[M+HCOO]-

399.22894

198.1

[M+CH3COO]-

413.24459

197.4

[M+Na-2H]-

375.20541

187.6

[M]+

354.23019

187.5

[M]-

354.23129

187.5

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

Aspidospermine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe