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]+ 418.19725 199.0
[M+Na]+ 440.17919 210.6
[M+NH4]+ 435.22379 203.1
[M+K]+ 456.15313 207.2
[M-H]- 416.18269 202.5
[M+Na-2H]- 438.16464 203.1
[M]+ 417.18942 201.3
[M]- 417.19052 201.3
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.