CID 129011848

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

Structural Information

Molecular Formula
C21H28N4O5
SMILES
CC1=NC(=C(C(C1C/C=N/OCCN(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C21H28N4O5/c1-14-18(9-10-22-30-12-11-24(3)4)20(19(15(2)23-14)21(26)29-5)16-7-6-8-17(13-16)25(27)28/h6-8,10,13,18,20H,9,11-12H2,1-5H3/b22-10+
InChIKey
NTTYGYUCSHPXHR-LSHDLFTRSA-N
Compound name
methyl 3-[(2E)-2-[2-(dimethylamino)ethoxyimino]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

416.20596 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21324 201.1
[M+Na]+ 439.19518 204.9
[M-H]- 415.19868 208.7
[M+NH4]+ 434.23978 209.9
[M+K]+ 455.16912 199.5
[M+H-H2O]+ 399.20322 194.9
[M+HCOO]- 461.20416 225.0
[M+CH3COO]- 475.21981 232.8
[M+Na-2H]- 437.18063 202.5
[M]+ 416.20541 205.6
[M]- 416.20651 205.6
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.