PubChemLite - Psychotrine (C28H36N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC

InChI

InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1

InChIKey

NCALAYAMQHIWMN-REIDKSKDSA-N

Compound name

1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol

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]+	465.27480	219.4
[M+Na]+	487.25674	223.9
[M-H]-	463.26024	222.7
[M+NH4]+	482.30134	226.9
[M+K]+	503.23068	218.0
[M+H-H2O]+	447.26478	206.7
[M+HCOO]-	509.26572	226.2
[M+CH3COO]-	523.28137	224.5
[M+Na-2H]-	485.24219	217.6
[M]+	464.26697	219.3
[M]-	464.26807	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.27480

219.4

[M+Na]+

487.25674

223.9

[M-H]-

463.26024

222.7

[M+NH4]+

482.30134

226.9

[M+K]+

503.23068

218.0

[M+H-H2O]+

447.26478

206.7

[M+HCOO]-

509.26572

226.2

[M+CH3COO]-

523.28137

224.5

[M+Na-2H]-

485.24219

217.6

[M]+

464.26697

219.3

[M]-

464.26807

219.3

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

Psychotrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe