CID 117904

26988-04-5

Structural Information

Molecular Formula
C39H60N2O6
SMILES
CCCCCCCOCC(CN1CCC2=CC(=C(C=C2[C@H]1C[C@H]3C[C@H]4C5=CC(=C(C=C5CCN4C[C@@H]3CC)OC)OC)OC)OC)O
InChI
InChI=1S/C39H60N2O6/c1-7-9-10-11-12-17-47-26-31(42)25-41-16-14-29-21-37(44-4)39(46-6)23-33(29)35(41)19-30-18-34-32-22-38(45-5)36(43-3)20-28(32)13-15-40(34)24-27(30)8-2/h20-23,27,30-31,34-35,42H,7-19,24-26H2,1-6H3/t27-,30+,31?,34-,35+/m0/s1
InChIKey
ZLYJTRFKEQTPPW-XSDDMPCPSA-N
Compound name
1-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-heptoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.4451 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.45238 270.6
[M+Na]+ 675.43432 268.5
[M-H]- 651.43782 271.1
[M+NH4]+ 670.47892 269.7
[M+K]+ 691.40826 263.5
[M+H-H2O]+ 635.44236 256.1
[M+HCOO]- 697.44330 270.9
[M+CH3COO]- 711.45895 277.0
[M+Na-2H]- 673.41977 261.3
[M]+ 652.44455 274.7
[M]- 652.44565 274.7
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.