CID 10916009

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methyl ester

Structural Information

Molecular Formula
C19H19N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCC#N)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C19H19N3O6/c1-11-15(18(23)27-3)17(13-6-4-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-5-8-20/h4,6-7,10,17,21H,5,9H2,1-3H3
InChIKey
PVYKGJCGTZQNJL-UHFFFAOYSA-N
Compound name
5-O-(2-cyanoethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

385.12738 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13466 193.1
[M+Na]+ 408.11660 199.9
[M-H]- 384.12010 195.7
[M+NH4]+ 403.16120 200.4
[M+K]+ 424.09054 192.5
[M+H-H2O]+ 368.12464 181.9
[M+HCOO]- 430.12558 208.0
[M+CH3COO]- 444.14123 221.7
[M+Na-2H]- 406.10205 192.6
[M]+ 385.12683 188.6
[M]- 385.12793 188.6
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