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 204.5
[M+Na]+ 454.25640 210.4
[M-H]- 430.25990 212.5
[M+NH4]+ 449.30100 224.0
[M+K]+ 470.23034 207.5
[M+H-H2O]+ 414.26444 199.5
[M+HCOO]- 476.26538 219.9
[M+CH3COO]- 490.28103 229.5
[M+Na-2H]- 452.24185 198.8
[M]+ 431.26663 210.2
[M]- 431.26773 210.2
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.