CID 204894

2-bornanol, 3-((4-methyl-1-piperazinyl)methyl)-, 3,4,5-trimethoxybenzoate (ester), 2hcl

Structural Information

Molecular Formula
C26H40N2O5
SMILES
CC1(C2CCC1(C(C2CN3CCN(CC3)C)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)C
InChI
InChI=1S/C26H40N2O5/c1-25(2)19-8-9-26(25,3)23(18(19)16-28-12-10-27(4)11-13-28)33-24(29)17-14-20(30-5)22(32-7)21(15-17)31-6/h14-15,18-19,23H,8-13,16H2,1-7H3
InChIKey
GQHWOELORCEWFU-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.29373 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.30101 211.7
[M+Na]+ 483.28295 217.2
[M-H]- 459.28645 217.8
[M+NH4]+ 478.32755 227.0
[M+K]+ 499.25689 214.3
[M+H-H2O]+ 443.29099 204.3
[M+HCOO]- 505.29193 223.1
[M+CH3COO]- 519.30758 236.7
[M+Na-2H]- 481.26840 206.1
[M]+ 460.29318 216.4
[M]- 460.29428 216.4
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.