CID 204890

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

Structural Information

Molecular Formula
C26H39NO5
SMILES
CC1(C2CCC1(C(C2CN3CCCCC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)C
InChI
InChI=1S/C26H39NO5/c1-25(2)19-10-11-26(25,3)23(18(19)16-27-12-8-7-9-13-27)32-24(28)17-14-20(29-4)22(31-6)21(15-17)30-5/h14-15,18-19,23H,7-13,16H2,1-6H3
InChIKey
UXXGHEXOUHSSTJ-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.28284 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.29012 209.2
[M+Na]+ 468.27206 213.9
[M-H]- 444.27556 216.2
[M+NH4]+ 463.31666 226.2
[M+K]+ 484.24600 210.8
[M+H-H2O]+ 428.28010 202.3
[M+HCOO]- 490.28104 221.8
[M+CH3COO]- 504.29669 232.8
[M+Na-2H]- 466.25751 204.1
[M]+ 445.28229 212.8
[M]- 445.28339 212.8
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.