CID 194412

71784-27-5

Structural Information

Molecular Formula
C35H40N4O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4
InChI
InChI=1S/C35H40N4O6/c1-25-31(34(40)44-20-18-37(3)23-27-12-7-5-8-13-27)33(29-16-11-17-30(22-29)39(42)43)32(26(2)36-25)35(41)45-21-19-38(4)24-28-14-9-6-10-15-28/h5-17,22,33,36H,18-21,23-24H2,1-4H3
InChIKey
IBSBJKKZJRFYFN-UHFFFAOYSA-N
Compound name
bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30208 249.1
[M+Na]+ 635.28402 260.7
[M+NH4]+ 630.32862 252.1
[M+K]+ 651.25796 256.3
[M-H]- 611.28752 257.4
[M+Na-2H]- 633.26947 256.5
[M]+ 612.29425 252.8
[M]- 612.29535 252.8
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.