CID 204888

2-bornanol, 3-(1-pyrrolidinylmethyl)-, 3,4,5-trimethoxybenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C25H37NO5
SMILES
CC1(C2CCC1(C(C2CN3CCCC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)C
InChI
InChI=1S/C25H37NO5/c1-24(2)18-9-10-25(24,3)22(17(18)15-26-11-7-8-12-26)31-23(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
WYDIHJFYELHUGA-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(pyrrolidin-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

431.26718 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.27446 203.6
[M+Na]+ 454.25640 210.7
[M+NH4]+ 449.30100 212.5
[M+K]+ 470.23034 207.3
[M-H]- 430.25990 205.2
[M+Na-2H]- 452.24185 206.0
[M]+ 431.26663 205.1
[M]- 431.26773 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.