CID 53594

N-(1-butyl-4-phenyl-4-piperidinyl)tetrahydropapaverine

Structural Information

Molecular Formula
C36H46N2O5
SMILES
CCCCN1CCC(CC1)(C2=CC=CC=C2)C(=O)N3CCC4=CC(=C(C=C4C3CC5=CC(=C(C=C5)OC)OC)OC)OC
InChI
InChI=1S/C36H46N2O5/c1-6-7-18-37-20-16-36(17-21-37,28-11-9-8-10-12-28)35(39)38-19-15-27-24-33(42-4)34(43-5)25-29(27)30(38)22-26-13-14-31(40-2)32(23-26)41-3/h8-14,23-25,30H,6-7,15-22H2,1-5H3
InChIKey
IJWIOLPQJVTSRT-UHFFFAOYSA-N
Compound name
(1-butyl-4-phenylpiperidin-4-yl)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3407 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.34798 251.4
[M+Na]+ 609.32992 252.6
[M-H]- 585.33342 259.2
[M+NH4]+ 604.37452 253.1
[M+K]+ 625.30386 247.5
[M+H-H2O]+ 569.33796 235.4
[M+HCOO]- 631.33890 259.4
[M+CH3COO]- 645.35455 260.7
[M+Na-2H]- 607.31537 245.6
[M]+ 586.34015 252.5
[M]- 586.34125 252.5
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.