CID 421498

Nsc134759

Structural Information

Molecular Formula
C33H38N2O4
SMILES
COC1=C(C=C2C(NCCC2=C1)CC3=C(CN4CCC5=CC(=C(C=C5C4C3)OC)OC)C6=CC=CC=C6)OC
InChI
InChI=1S/C33H38N2O4/c1-36-30-16-22-10-12-34-28(25(22)18-32(30)38-3)14-24-15-29-26-19-33(39-4)31(37-2)17-23(26)11-13-35(29)20-27(24)21-8-6-5-7-9-21/h5-9,16-19,28-29,34H,10-15,20H2,1-4H3
InChIKey
SKPRLNUWCGPXAF-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-3-phenyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

526.28314 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29042 234.9
[M+Na]+ 549.27236 237.9
[M-H]- 525.27586 240.6
[M+NH4]+ 544.31696 238.8
[M+K]+ 565.24630 230.9
[M+H-H2O]+ 509.28040 219.6
[M+HCOO]- 571.28134 240.8
[M+CH3COO]- 585.29699 238.4
[M+Na-2H]- 547.25781 232.5
[M]+ 526.28259 233.1
[M]- 526.28369 233.1
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.