CID 3049634

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

Structural Information

Molecular Formula
C28H38N2O4
SMILES
C[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/C28H38N2O4/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/h13-18,23,28-29H,6-12H2,1-5H3/t17-,18+,23+,28-/m0/s1
InChIKey
YBFCHOWKXCJCON-CIJQRBSXSA-N
Compound name
(1S,2R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-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

466.28317 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29045 220.0
[M+Na]+ 489.27239 223.6
[M-H]- 465.27589 222.9
[M+NH4]+ 484.31699 227.4
[M+K]+ 505.24633 217.8
[M+H-H2O]+ 449.28043 207.4
[M+HCOO]- 511.28137 225.4
[M+CH3COO]- 525.29702 224.7
[M+Na-2H]- 487.25784 217.3
[M]+ 466.28262 218.5
[M]- 466.28372 218.5
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.