CID 154700014

Ns00117729

Structural Information

Molecular Formula
C20H24N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C(C)C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H24N2O7/c1-10(2)18(23)29-20(25)16-12(4)21-11(3)15(19(24)28-5)17(16)13-8-6-7-9-14(13)22(26)27/h6-10,17-18,21,23H,1-5H3
InChIKey
VFKWLFKJWCAALB-UHFFFAOYSA-N
Compound name
5-O-(1-hydroxy-2-methylpropyl) 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.15836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16564 191.3
[M+Na]+ 427.14758 194.8
[M-H]- 403.15108 194.0
[M+NH4]+ 422.19218 198.3
[M+K]+ 443.12152 189.0
[M+H-H2O]+ 387.15562 187.5
[M+HCOO]- 449.15656 206.2
[M+CH3COO]- 463.17221 216.0
[M+Na-2H]- 425.13303 189.0
[M]+ 404.15781 191.5
[M]- 404.15891 191.5
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.