CID 3053331

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

Structural Information

Molecular Formula
C27H37NO5
SMILES
CCCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C2CCC3=C(C2)C=CC(=C3)OC
InChI
InChI=1S/C27H37NO5/c1-5-14-28(23-11-8-21-18-24(30-2)12-9-20(21)17-23)15-6-7-16-33-27(29)22-10-13-25(31-3)26(19-22)32-4/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3
InChIKey
BZLCOWNANNAQCY-UHFFFAOYSA-N
Compound name
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

455.26718 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.27446 214.7
[M+Na]+ 478.25640 216.8
[M-H]- 454.25990 221.5
[M+NH4]+ 473.30100 224.2
[M+K]+ 494.23034 214.6
[M+H-H2O]+ 438.26444 203.9
[M+HCOO]- 500.26538 232.7
[M+CH3COO]- 514.28103 241.6
[M+Na-2H]- 476.24185 212.8
[M]+ 455.26663 221.6
[M]- 455.26773 221.6
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