CID 125266

94985-29-2

Structural Information

Molecular Formula
C20H18N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)C3=CC=CO3
InChI
InChI=1S/C20H18N2O6/c1-11-16(19(23)15-9-6-10-28-15)18(17(12(2)21-11)20(24)27-3)13-7-4-5-8-14(13)22(25)26/h4-10,18,21H,1-3H3
InChIKey
SYZMOVBYGJLHNJ-UHFFFAOYSA-N
Compound name
methyl 5-(furan-2-carbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

382.1165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12378 188.7
[M+Na]+ 405.10572 194.1
[M-H]- 381.10922 197.3
[M+NH4]+ 400.15032 197.5
[M+K]+ 421.07966 187.5
[M+H-H2O]+ 365.11376 184.4
[M+HCOO]- 427.11470 207.9
[M+CH3COO]- 441.13035 211.5
[M+Na-2H]- 403.09117 189.3
[M]+ 382.11595 189.2
[M]- 382.11705 189.2
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

patents stripe