CID 117349

26988-01-2

Structural Information

Molecular Formula
C36H53N3O6
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CN6CCOCC6)O)OC)OC)OC)OC
InChI
InChI=1S/C36H53N3O6/c1-6-24-21-38-9-7-25-17-33(41-2)35(43-4)19-29(25)31(38)15-27(24)16-32-30-20-36(44-5)34(42-3)18-26(30)8-10-39(32)23-28(40)22-37-11-13-45-14-12-37/h17-20,24,27-28,31-32,40H,6-16,21-23H2,1-5H3/t24-,27+,28?,31-,32+/m0/s1
InChIKey
YLNWOHBBLHYFCS-ZZHHYXMMSA-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-morpholin-4-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.39343 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.40071 259.6
[M+Na]+ 646.38265 257.4
[M-H]- 622.38615 262.4
[M+NH4]+ 641.42725 256.3
[M+K]+ 662.35659 253.7
[M+H-H2O]+ 606.39069 243.5
[M+HCOO]- 668.39163 255.7
[M+CH3COO]- 682.40728 258.8
[M+Na-2H]- 644.36810 251.1
[M]+ 623.39288 256.9
[M]- 623.39398 256.9
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.