CID 1523960

111399-97-4

Structural Information

Molecular Formula
C25H28N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C25H28N2O7/c1-13(2)32-24(28)21-15(5)26-16(6)22(25(29)33-14(3)4)23(21)20-11-10-19(34-20)17-8-7-9-18(12-17)27(30)31/h7-14,23,26H,1-6H3
InChIKey
JFMAJLPKTWNAFC-UHFFFAOYSA-N
Compound name
dipropan-2-yl 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

468.18964 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.196916 212.4
[M+Na]+ 491.178858 215.5
[M-H]- 467.182364 220.6
[M+NH4]+ 486.223463 217.6
[M+K]+ 507.152798 210.2
[M+H-H2O]+ 451.186900 207.9
[M+HCOO]- 513.187841 228.0
[M+CH3COO]- 527.203491 230.6
[M+Na-2H]- 489.164306 208.3
[M]+ 468.18909142 215.1
[M]- 468.19018858 215.1
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.