PubChemLite - Thevinone (C23H27NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC

InChI

InChI=1S/C23H27NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,15,17,20H,9-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1

InChIKey

DGSADVAMZWFCMP-LLGZQOTFSA-N

Compound name

1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-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]+	382.20128	191.1
[M+Na]+	404.18322	201.8
[M+NH4]+	399.22782	205.5
[M+K]+	420.15716	190.6
[M-H]-	380.18672	192.3
[M+Na-2H]-	402.16867	189.3
[M]+	381.19345	193.6
[M]-	381.19455	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.20128

191.1

[M+Na]+

404.18322

201.8

[M+NH4]+

399.22782

205.5

[M+K]+

420.15716

190.6

[M-H]-

380.18672

192.3

[M+Na-2H]-

402.16867

189.3

[M]+

381.19345

193.6

[M]-

381.19455

193.6

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

Thevinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe