CID 117341

26987-96-2

Structural Information

Molecular Formula
C39H52N2O7
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4C5=CC(=C(C=C5CCN4CC(COC6=CC=CC=C6OC)O)OC)OC)OC)OC
InChI
InChI=1S/C39H52N2O7/c1-7-25-22-40-14-12-26-18-36(44-3)38(46-5)20-30(26)32(40)16-28(25)17-33-31-21-39(47-6)37(45-4)19-27(31)13-15-41(33)23-29(42)24-48-35-11-9-8-10-34(35)43-2/h8-11,18-21,25,28-29,32-33,42H,7,12-17,22-24H2,1-6H3/t25-,28+,29?,32-,33?/m0/s1
InChIKey
JAEGLKDUWJJYGC-HHJJDDPWSA-N
Compound name
1-[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-(2-methoxyphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.37744 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.38472 267.5
[M+Na]+ 683.36666 266.6
[M-H]- 659.37016 271.9
[M+NH4]+ 678.41126 265.5
[M+K]+ 699.34060 262.9
[M+H-H2O]+ 643.37470 251.4
[M+HCOO]- 705.37564 268.8
[M+CH3COO]- 719.39129 276.8
[M+Na-2H]- 681.35211 259.9
[M]+ 660.37689 270.3
[M]- 660.37799 270.3
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.