CID 13382869

91596-04-2

Structural Information

Molecular Formula
C22H28ClN5O2
SMILES
CN(C)C1=NC=C(C(=N1)OC)C(=O)NC2C[C@H]3CC[C@@H](C2)N3CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H28ClN5O2/c1-27(2)22-24-12-19(21(26-22)30-3)20(29)25-16-10-17-8-9-18(11-16)28(17)13-14-4-6-15(23)7-5-14/h4-7,12,16-18H,8-11,13H2,1-3H3,(H,25,29)/t16?,17-,18+
InChIKey
GEJOURLVTDCMJS-AYHJJNSGSA-N
Compound name
N-[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-4-methoxypyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.19315 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20043 204.0
[M+Na]+ 452.18237 209.0
[M-H]- 428.18587 209.6
[M+NH4]+ 447.22697 213.7
[M+K]+ 468.15631 203.7
[M+H-H2O]+ 412.19041 192.9
[M+HCOO]- 474.19135 214.9
[M+CH3COO]- 488.20700 211.3
[M+Na-2H]- 450.16782 203.0
[M]+ 429.19260 206.1
[M]- 429.19370 206.1
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.