CID 3035145

26988-00-1

Structural Information

Molecular Formula
C37H55N3O5
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CN6CCCCC6)O)OC)OC)OC)OC
InChI
InChI=1S/C37H55N3O5/c1-6-25-22-39-14-10-26-18-34(42-2)36(44-4)20-30(26)32(39)16-28(25)17-33-31-21-37(45-5)35(43-3)19-27(31)11-15-40(33)24-29(41)23-38-12-8-7-9-13-38/h18-21,25,28-29,32-33,41H,6-17,22-24H2,1-5H3/t25-,28+,29?,32-,33+/m0/s1
InChIKey
LQPHOTUVAAUPHW-NJKUPQJMSA-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-piperidin-1-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.4142 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.42148 260.2
[M+Na]+ 644.40342 257.4
[M-H]- 620.40692 262.0
[M+NH4]+ 639.44802 258.3
[M+K]+ 660.37736 251.7
[M+H-H2O]+ 604.41146 244.0
[M+HCOO]- 666.41240 256.6
[M+CH3COO]- 680.42805 269.5
[M+Na-2H]- 642.38887 250.7
[M]+ 621.41365 255.7
[M]- 621.41475 255.7
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.