CID 3064040

1-(3,4,5-trimethoxybenzoyloxymethyl)-2-ethyl-1,2,3,4-tetrahydronorharmane hydrochloride

Structural Information

Molecular Formula
C24H28N2O5
SMILES
CCN1CCC2=C(C1COC(=O)C3=CC(=C(C(=C3)OC)OC)OC)NC4=CC=CC=C24
InChI
InChI=1S/C24H28N2O5/c1-5-26-11-10-17-16-8-6-7-9-18(16)25-22(17)19(26)14-31-24(27)15-12-20(28-2)23(30-4)21(13-15)29-3/h6-9,12-13,19,25H,5,10-11,14H2,1-4H3
InChIKey
DUPVBGKIHUSDRC-UHFFFAOYSA-N
Compound name
(2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.19983 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20711 203.8
[M+Na]+ 447.18905 211.2
[M-H]- 423.19255 208.5
[M+NH4]+ 442.23365 214.3
[M+K]+ 463.16299 206.5
[M+H-H2O]+ 407.19709 193.9
[M+HCOO]- 469.19803 219.0
[M+CH3COO]- 483.21368 227.5
[M+Na-2H]- 445.17450 203.1
[M]+ 424.19928 210.0
[M]- 424.20038 210.0
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.