CID 5494

Tmb-8

Structural Information

Molecular Formula
C22H37NO5
SMILES
CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChIKey
IBQMHBGFMLHHLE-UHFFFAOYSA-N
Compound name
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

593
References

145
Patents

395.26718 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.27446 199.4
[M+Na]+ 418.25640 208.0
[M+NH4]+ 413.30100 203.7
[M+K]+ 434.23034 201.8
[M-H]- 394.25990 199.9
[M+Na-2H]- 416.24185 201.3
[M]+ 395.26663 200.4
[M]- 395.26773 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe