CID 65380

Psychotrine

Structural Information

Molecular Formula
C28H36N2O4
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

compound 2d structure
1
Annotation Hits

6
References

197
Patents

464.26752 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.