CID 128375

Wy 27569 hydrochloride

Structural Information

Molecular Formula
C21H22N4O6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CN3C=CN=C3
InChI
InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3
InChIKey
BFLKGKGRZKABHQ-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 2-(imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

426.15393 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16121 198.0
[M+Na]+ 449.14315 209.7
[M+NH4]+ 444.18775 201.0
[M+K]+ 465.11709 210.1
[M-H]- 425.14665 200.5
[M+Na-2H]- 447.12860 202.4
[M]+ 426.15338 199.8
[M]- 426.15448 199.8
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

patents stripe