CID 3076997

Brn 4283869

Structural Information

Molecular Formula
C29H34ClN5O6
SMILES
CCONC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCN(CC3)C4=CC=C(C=C4)Cl)C)C
InChI
InChI=1S/C29H34ClN5O6/c1-4-41-32-28(36)25-19(2)31-20(3)26(27(25)21-6-5-7-24(18-21)35(38)39)29(37)40-17-16-33-12-14-34(15-13-33)23-10-8-22(30)9-11-23/h5-11,18,27,31H,4,12-17H2,1-3H3,(H,32,36)
InChIKey
DDQRYSJOYPWCFE-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 5-(ethoxycarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.2198 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.22708 238.2
[M+Na]+ 606.20902 237.9
[M-H]- 582.21252 243.9
[M+NH4]+ 601.25362 235.1
[M+K]+ 622.18296 228.2
[M+H-H2O]+ 566.21706 229.0
[M+HCOO]- 628.21800 244.7
[M+CH3COO]- 642.23365 250.9
[M+Na-2H]- 604.19447 235.9
[M]+ 583.21925 236.5
[M]- 583.22035 236.5
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.