CID 3049652

(1-beta)-(+-)-1-ethyl-6',7',10,11-tetramethoxy-16,17-dinoremetan dihydrochloride

Structural Information

Molecular Formula
C29H40N2O4
SMILES
CC[C@@H]1[C@@H](CCN2[C@@H]1C3=CC(=C(C=C3CC2)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC
InChI
InChI=1S/C29H40N2O4/c1-6-21-19(13-24-22-16-27(34-4)25(32-2)14-18(22)7-10-30-24)8-11-31-12-9-20-15-26(33-3)28(35-5)17-23(20)29(21)31/h14-17,19,21,24,29-30H,6-13H2,1-5H3/t19-,21+,24+,29-/m0/s1
InChIKey
RJZJBGPBQRFCQW-WYOARPFISA-N
Compound name
(1R,2S,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-1-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.2988 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.306076 224.3
[M+Na]+ 503.288018 227.4
[M-H]- 479.291524 227.0
[M+NH4]+ 498.332623 231.1
[M+K]+ 519.261958 221.4
[M+H-H2O]+ 463.296060 211.5
[M+HCOO]- 525.297001 229.3
[M+CH3COO]- 539.312651 228.5
[M+Na-2H]- 501.273466 221.0
[M]+ 480.29825142 223.1
[M]- 480.29934858 223.1
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.