CID 3053323

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

Structural Information

Molecular Formula
C27H37NO6
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C2CCC3=CC(=C(C=C3C2)OC)OC
InChI
InChI=1S/C27H37NO6/c1-6-28(22-11-9-19-16-25(32-4)26(33-5)18-21(19)15-22)13-7-8-14-34-27(29)20-10-12-23(30-2)24(17-20)31-3/h10,12,16-18,22H,6-9,11,13-15H2,1-5H3
InChIKey
XZEJLMPKKLKAGH-UHFFFAOYSA-N
Compound name
4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

471.2621 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.26938 217.1
[M+Na]+ 494.25132 219.8
[M-H]- 470.25482 224.2
[M+NH4]+ 489.29592 226.1
[M+K]+ 510.22526 218.6
[M+H-H2O]+ 454.25936 206.2
[M+HCOO]- 516.26030 235.2
[M+CH3COO]- 530.27595 245.0
[M+Na-2H]- 492.23677 214.8
[M]+ 471.26155 225.8
[M]- 471.26265 225.8
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