CID 3053321

Dg-5393

Structural Information

Molecular Formula
C28H39NO5
SMILES
CCN(CCCCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C2CCC3=C(C2)C=CC(=C3)OC
InChI
InChI=1S/C28H39NO5/c1-5-29(24-13-10-22-19-25(31-2)14-11-21(22)18-24)16-8-6-7-9-17-34-28(30)23-12-15-26(32-3)27(20-23)33-4/h11-12,14-15,19-20,24H,5-10,13,16-18H2,1-4H3
InChIKey
QWISOXIJIYRLTQ-UHFFFAOYSA-N
Compound name
6-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

469.28284 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.29012 219.2
[M+Na]+ 492.27206 220.8
[M-H]- 468.27556 225.8
[M+NH4]+ 487.31666 228.1
[M+K]+ 508.24600 218.5
[M+H-H2O]+ 452.28010 208.2
[M+HCOO]- 514.28104 236.9
[M+CH3COO]- 528.29669 244.4
[M+Na-2H]- 490.25751 216.8
[M]+ 469.28229 226.4
[M]- 469.28339 226.4
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