CID 3069589

N-(8-benzyl-3-beta-nortropanyl)-4-ethoxy-2-methyl-5-pyrimidinecarboxamide fumarate

Structural Information

Molecular Formula
C22H28N4O2
SMILES
CCOC1=NC(=NC=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4)C
InChI
InChI=1S/C22H28N4O2/c1-3-28-22-20(13-23-15(2)24-22)21(27)25-17-11-18-9-10-19(12-17)26(18)14-16-7-5-4-6-8-16/h4-8,13,17-19H,3,9-12,14H2,1-2H3,(H,25,27)
InChIKey
CZQITBXBGDJITL-UHFFFAOYSA-N
Compound name
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-ethoxy-2-methylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.22122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22850 193.7
[M+Na]+ 403.21044 198.0
[M-H]- 379.21394 197.9
[M+NH4]+ 398.25504 204.0
[M+K]+ 419.18438 192.4
[M+H-H2O]+ 363.21848 182.4
[M+HCOO]- 425.21942 207.7
[M+CH3COO]- 439.23507 201.2
[M+Na-2H]- 401.19589 193.7
[M]+ 380.22067 192.4
[M]- 380.22177 192.4
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.