CID 270653

Nsc113238

Structural Information

Molecular Formula
C36H51N3O7
SMILES
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)CNC(=O)OC(C)(C)C)OC)OC)OC)OC
InChI
InChI=1S/C36H51N3O7/c1-9-22-21-38-12-10-23-16-30(42-5)32(44-7)18-26(23)28(38)14-25(22)15-29-27-19-33(45-8)31(43-6)17-24(27)11-13-39(29)34(40)20-37-35(41)46-36(2,3)4/h16-19,22,25,28-29H,9-15,20-21H2,1-8H3,(H,37,41)
InChIKey
AVDIGXKFDNTSGD-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[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]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3727 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.37998 260.3
[M+Na]+ 660.36192 259.6
[M-H]- 636.36542 263.2
[M+NH4]+ 655.40652 260.5
[M+K]+ 676.33586 257.7
[M+H-H2O]+ 620.36996 247.6
[M+HCOO]- 682.37090 262.2
[M+CH3COO]- 696.38655 276.8
[M+Na-2H]- 658.34737 255.2
[M]+ 637.37215 263.8
[M]- 637.37325 263.8
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.