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]+ 432.274456 204.5
[M+Na]+ 454.256398 210.4
[M-H]- 430.259904 212.5
[M+NH4]+ 449.301003 224.0
[M+K]+ 470.230338 207.5
[M+H-H2O]+ 414.264440 199.5
[M+HCOO]- 476.265381 219.9
[M+CH3COO]- 490.281031 229.5
[M+Na-2H]- 452.241846 198.8
[M]+ 431.26663142 210.2
[M]- 431.26772858 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.