CID 3053319

4-(ethyl(1,2,3,4-tetrahydro-6-methoxy-2-naphthalenyl)amino)butyl 3,4-dimethoxybenzoate hcl

Structural Information

Molecular Formula
C26H35NO5
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C2CCC3=C(C2)C=CC(=C3)OC
InChI
InChI=1S/C26H35NO5/c1-5-27(22-11-8-20-17-23(29-2)12-9-19(20)16-22)14-6-7-15-32-26(28)21-10-13-24(30-3)25(18-21)31-4/h9-10,12-13,17-18,22H,5-8,11,14-16H2,1-4H3
InChIKey
OZZNKVQJEMSOSF-UHFFFAOYSA-N
Compound name
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

441.25153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25881 210.1
[M+Na]+ 464.24075 212.7
[M-H]- 440.24425 217.2
[M+NH4]+ 459.28535 220.3
[M+K]+ 480.21469 210.8
[M+H-H2O]+ 424.24879 199.5
[M+HCOO]- 486.24973 228.6
[M+CH3COO]- 500.26538 238.7
[M+Na-2H]- 462.22620 208.8
[M]+ 441.25098 216.7
[M]- 441.25208 216.7
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

patents stripe