CID 204892

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

Structural Information

Molecular Formula
C25H37NO6
SMILES
CC1(C2CCC1(C(C2CN3CCOCC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)C
InChI
InChI=1S/C25H37NO6/c1-24(2)18-7-8-25(24,3)22(17(18)15-26-9-11-31-12-10-26)32-23(27)16-13-19(28-4)21(30-6)20(14-16)29-5/h13-14,17-18,22H,7-12,15H2,1-6H3
InChIKey
BISPYTUBNSQVBE-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(morpholin-4-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

447.2621 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.26938 206.3
[M+Na]+ 470.25132 211.4
[M-H]- 446.25482 214.2
[M+NH4]+ 465.29592 221.9
[M+K]+ 486.22526 210.3
[M+H-H2O]+ 430.25936 200.0
[M+HCOO]- 492.26030 218.6
[M+CH3COO]- 506.27595 232.4
[M+Na-2H]- 468.23677 202.8
[M]+ 447.26155 211.8
[M]- 447.26265 211.8
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.