CID 146290

91040-25-4

Structural Information

Molecular Formula
C28H30Cl2N4O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C28H30Cl2N4O6/c1-17-24(27(35)39-3)26(19-5-4-6-21(15-19)34(37)38)25(18(2)31-17)28(36)40-14-13-32-9-11-33(12-10-32)20-7-8-22(29)23(30)16-20/h4-8,15-16,26,31H,9-14H2,1-3H3
InChIKey
IGOSKUGZRLFXGI-UHFFFAOYSA-N
Compound name
5-O-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

588.15424 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.16152 236.1
[M+Na]+ 611.14346 238.2
[M-H]- 587.14696 241.5
[M+NH4]+ 606.18806 234.1
[M+K]+ 627.11740 228.3
[M+H-H2O]+ 571.15150 228.0
[M+HCOO]- 633.15244 237.0
[M+CH3COO]- 647.16809 247.5
[M+Na-2H]- 609.12891 231.9
[M]+ 588.15369 236.8
[M]- 588.15479 236.8
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

No patent data available for this compound.