CID 3049632

16,17-dinoremetan, 1',2'-didehydro-1-methyl-6',7',10,11-tetramethoxy-, dihydrochloride, (1-alpha,2-alpha)-(+-)-

Structural Information

Molecular Formula
C28H36N2O4
SMILES
C[C@H]1[C@H](CCN2[C@@H]1C3=CC(=C(C=C3CC2)OC)OC)CC4=NCCC5=CC(=C(C=C54)OC)OC
InChI
InChI=1S/C28H36N2O4/c1-17-18(12-23-21-15-26(33-4)24(31-2)13-19(21)6-9-29-23)7-10-30-11-8-20-14-25(32-3)27(34-5)16-22(20)28(17)30/h13-18,28H,6-12H2,1-5H3/t17-,18+,28-/m0/s1
InChIKey
YEQPFJKVDXCRHJ-IYFHLELXSA-N
Compound name
(1S,2R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-1-methyl-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

464.26752 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.274796 219.8
[M+Na]+ 487.256738 224.7
[M-H]- 463.260244 224.4
[M+NH4]+ 482.301343 228.0
[M+K]+ 503.230678 219.4
[M+H-H2O]+ 447.264780 206.6
[M+HCOO]- 509.265721 228.1
[M+CH3COO]- 523.281371 225.6
[M+Na-2H]- 485.242186 218.2
[M]+ 464.26697142 221.3
[M]- 464.26806858 221.3
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.