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]+ 481.30608 224.3
[M+Na]+ 503.28802 227.4
[M-H]- 479.29152 227.0
[M+NH4]+ 498.33262 231.1
[M+K]+ 519.26196 221.4
[M+H-H2O]+ 463.29606 211.5
[M+HCOO]- 525.29700 229.3
[M+CH3COO]- 539.31265 228.5
[M+Na-2H]- 501.27347 221.0
[M]+ 480.29825 223.1
[M]- 480.29935 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.