CID 3053325

6-(ethyl(1,2,3,4-tetrahydro-6,7-dimethoxy-2-naphthalenyl)amino)hexyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C29H41NO6
SMILES
CCN(CCCCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C2CCC3=CC(=C(C=C3C2)OC)OC
InChI
InChI=1S/C29H41NO6/c1-6-30(24-13-11-21-18-27(34-4)28(35-5)20-23(21)17-24)15-9-7-8-10-16-36-29(31)22-12-14-25(32-2)26(19-22)33-3/h12,14,18-20,24H,6-11,13,15-17H2,1-5H3
InChIKey
SAAVIAOTXCKBJH-UHFFFAOYSA-N
Compound name
6-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]hexyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

499.2934 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30068 226.1
[M+Na]+ 522.28262 227.8
[M-H]- 498.28612 232.8
[M+NH4]+ 517.32722 233.9
[M+K]+ 538.25656 226.3
[M+H-H2O]+ 482.29066 214.8
[M+HCOO]- 544.29160 243.5
[M+CH3COO]- 558.30725 250.7
[M+Na-2H]- 520.26807 222.7
[M]+ 499.29285 235.4
[M]- 499.29395 235.4
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