CID 3053329

4-((6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)isopropylamino)butyl 3,4-dimethoxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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 214.5
[M+Na]+ 478.25640 216.3
[M-H]- 454.25990 221.4
[M+NH4]+ 473.30100 224.0
[M+K]+ 494.23034 214.8
[M+H-H2O]+ 438.26444 204.0
[M+HCOO]- 500.26538 231.6
[M+CH3COO]- 514.28103 242.5
[M+Na-2H]- 476.24185 211.6
[M]+ 455.26663 220.8
[M]- 455.26773 220.9
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