CID 204928

2-bornanol, 3-((diethylamino)methyl)-, 3,4,5-trimethoxybenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C25H39NO5
SMILES
CCN(CC)CC1C2CCC(C1OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)(C2(C)C)C
InChI
InChI=1S/C25H39NO5/c1-9-26(10-2)15-17-18-11-12-25(5,24(18,3)4)22(17)31-23(27)16-13-19(28-6)21(30-8)20(14-16)29-7/h13-14,17-18,22H,9-12,15H2,1-8H3
InChIKey
TVNQLVQINJATDJ-UHFFFAOYSA-N
Compound name
[3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.28284 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.29012 204.5
[M+Na]+ 456.27206 210.6
[M-H]- 432.27556 211.7
[M+NH4]+ 451.31666 224.4
[M+K]+ 472.24600 209.1
[M+H-H2O]+ 416.28010 200.0
[M+HCOO]- 478.28104 223.2
[M+CH3COO]- 492.29669 238.4
[M+Na-2H]- 454.25751 201.6
[M]+ 433.28229 214.8
[M]- 433.28339 214.8
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

No patent data available for this compound.