CID 204926

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

Structural Information

Molecular Formula
C23H35NO5
SMILES
CC1(C2CCC1(C(C2CN(C)C)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C)C
InChI
InChI=1S/C23H35NO5/c1-22(2)16-9-10-23(22,3)20(15(16)13-24(4)5)29-21(25)14-11-17(26-6)19(28-8)18(12-14)27-7/h11-12,15-16,20H,9-10,13H2,1-8H3
InChIKey
IPFUJFTUCKHTNM-UHFFFAOYSA-N
Compound name
[3-[(dimethylamino)methyl]-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

405.25153 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.25881 195.5
[M+Na]+ 428.24075 202.5
[M-H]- 404.24425 203.1
[M+NH4]+ 423.28535 216.6
[M+K]+ 444.21469 201.4
[M+H-H2O]+ 388.24879 191.3
[M+HCOO]- 450.24973 214.9
[M+CH3COO]- 464.26538 232.7
[M+Na-2H]- 426.22620 193.6
[M]+ 405.25098 205.1
[M]- 405.25208 205.1
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.