CID 3035143

26987-97-3

Structural Information

Molecular Formula
C39H52N2O5S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSCC6=CC=CC=C6)O)OC)OC)OC)OC
InChI
InChI=1S/C39H52N2O5S/c1-6-27-22-40-14-12-28-18-36(43-2)38(45-4)20-32(28)34(40)16-30(27)17-35-33-21-39(46-5)37(44-3)19-29(33)13-15-41(35)23-31(42)25-47-24-26-10-8-7-9-11-26/h7-11,18-21,27,30-31,34-35,42H,6,12-17,22-25H2,1-5H3/t27-,30+,31?,34-,35+/m0/s1
InChIKey
ZRIULKHCLOCFGL-XSDDMPCPSA-N
Compound name
1-benzylsulfanyl-3-[(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]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.3597 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.36698 264.5
[M+Na]+ 683.34892 277.1
[M+NH4]+ 678.39352 270.6
[M+K]+ 699.32286 265.2
[M-H]- 659.35242 270.7
[M+Na-2H]- 681.33437 266.8
[M]+ 660.35915 268.7
[M]- 660.36025 268.7
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.