CID 4136137

421580-74-7

Structural Information

Molecular Formula
C33H28N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C33H28N2O7/c1-21-29(32(36)40-19-23-10-5-3-6-11-23)31(28-17-16-27(42-28)25-14-9-15-26(18-25)35(38)39)30(22(2)34-21)33(37)41-20-24-12-7-4-8-13-24/h3-18,31,34H,19-20H2,1-2H3
InChIKey
KKVBXAGGXSYHDW-UHFFFAOYSA-N
Compound name
dibenzyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18964 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.196916 238.3
[M+Na]+ 587.178858 239.2
[M-H]- 563.182364 251.5
[M+NH4]+ 582.223463 237.6
[M+K]+ 603.152798 231.5
[M+H-H2O]+ 547.186900 229.3
[M+HCOO]- 609.187841 254.4
[M+CH3COO]- 623.203491 244.9
[M+Na-2H]- 585.164306 235.8
[M]+ 564.18909142 238.5
[M]- 564.19018858 238.5
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.