CID 60168629

Br-4628

Structural Information

Molecular Formula
C22H23NO5
SMILES
CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C
InChI
InChI=1S/C22H23NO5/c1-6-27-22(26)19-13(4)23-12(3)18(14(5)24)20(19)16-9-7-8-15-17(25)10-11(2)28-21(15)16/h7-10,20,23H,6H2,1-5H3/t20-/m1/s1
InChIKey
DXCPBIXBBLLGOZ-HXUWFJFHSA-N
Compound name
ethyl (4R)-5-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

381.15762 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16490 190.6
[M+Na]+ 404.14684 199.7
[M-H]- 380.15034 197.0
[M+NH4]+ 399.19144 200.6
[M+K]+ 420.12078 196.5
[M+H-H2O]+ 364.15488 181.7
[M+HCOO]- 426.15582 206.0
[M+CH3COO]- 440.17147 222.7
[M+Na-2H]- 402.13229 189.7
[M]+ 381.15707 195.6
[M]- 381.15817 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.