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]+ 425.207106 203.8
[M+Na]+ 447.189048 211.2
[M-H]- 423.192554 208.5
[M+NH4]+ 442.233653 214.3
[M+K]+ 463.162988 206.5
[M+H-H2O]+ 407.197090 193.9
[M+HCOO]- 469.198031 219.0
[M+CH3COO]- 483.213681 227.5
[M+Na-2H]- 445.174496 203.1
[M]+ 424.19928142 210.0
[M]- 424.20037858 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.