CID 51176

3,7-diazabicyclo(3.3.1)nonane, 7-methyl-3-(3,4,5-trimethoxybenzoyl)-, fumarate

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H26N2O4/c1-19-8-12-5-13(9-19)11-20(10-12)18(21)14-6-15(22-2)17(24-4)16(7-14)23-3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKey
HSEBSJBVEGKMCP-UHFFFAOYSA-N
Compound name
(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18927 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.196546 181.0
[M+Na]+ 357.178488 186.4
[M-H]- 333.181994 183.4
[M+NH4]+ 352.223093 193.6
[M+K]+ 373.152428 184.0
[M+H-H2O]+ 317.186530 171.6
[M+HCOO]- 379.187471 193.3
[M+CH3COO]- 393.203121 213.7
[M+Na-2H]- 355.163936 181.5
[M]+ 334.18872142 182.2
[M]- 334.18981858 182.2
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.