CID 129011845

3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-((2-ethoxyethoxy)imino)ethyl)-4-(3-nitrophenyl)-, methyl ester

Structural Information

Molecular Formula
C21H27N3O6
SMILES
CCOCCO/N=C/CC1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H27N3O6/c1-5-29-11-12-30-22-10-9-18-14(2)23-15(3)19(21(25)28-4)20(18)16-7-6-8-17(13-16)24(26)27/h6-8,10,13,18,20H,5,9,11-12H2,1-4H3/b22-10+
InChIKey
QSIRBKYULLIFGR-LSHDLFTRSA-N
Compound name
methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.18997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.197246 200.9
[M+Na]+ 440.179188 205.2
[M-H]- 416.182694 207.1
[M+NH4]+ 435.223793 209.3
[M+K]+ 456.153128 199.0
[M+H-H2O]+ 400.187230 194.9
[M+HCOO]- 462.188171 223.5
[M+CH3COO]- 476.203821 226.7
[M+Na-2H]- 438.164636 202.6
[M]+ 417.18942142 206.3
[M]- 417.19051858 206.3
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.