CID 419284

Nsc113237

Structural Information

Molecular Formula
C38H49N3O5
SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C(CC6=CC=CC=C6)N)OC)OC)OC)OC
InChI
InChI=1S/C38H49N3O5/c1-6-25-23-40-14-12-26-19-34(43-2)36(45-4)21-29(26)32(40)17-28(25)18-33-30-22-37(46-5)35(44-3)20-27(30)13-15-41(33)38(42)31(39)16-24-10-8-7-9-11-24/h7-11,19-22,25,28,31-33H,6,12-18,23,39H2,1-5H3
InChIKey
FUMCCVPXFNXOKW-UHFFFAOYSA-N
Compound name
2-amino-1-[1-[(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-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.36725 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.37453 259.4
[M+Na]+ 650.35647 258.6
[M-H]- 626.35997 264.6
[M+NH4]+ 645.40107 258.9
[M+K]+ 666.33041 253.7
[M+H-H2O]+ 610.36451 243.9
[M+HCOO]- 672.36545 262.2
[M+CH3COO]- 686.38110 275.3
[M+Na-2H]- 648.34192 251.9
[M]+ 627.36670 258.0
[M]- 627.36780 258.0
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.