CID 129011842

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

Structural Information

Molecular Formula
C27H32N4O5
SMILES
CC1=NC(=C(C(C1C/C=N/OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C27H32N4O5/c1-19-24(13-14-28-36-16-15-30(3)18-21-9-6-5-7-10-21)26(25(20(2)29-19)27(32)35-4)22-11-8-12-23(17-22)31(33)34/h5-12,14,17,24,26H,13,15-16,18H2,1-4H3/b28-14+
InChIKey
YUFULNOCFUFGTO-CCVNUDIWSA-N
Compound name
methyl 3-[(2E)-2-[2-[benzyl(methyl)amino]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

492.23727 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24455 223.1
[M+Na]+ 515.22649 224.7
[M-H]- 491.22999 232.9
[M+NH4]+ 510.27109 227.8
[M+K]+ 531.20043 217.7
[M+H-H2O]+ 475.23453 214.4
[M+HCOO]- 537.23547 245.8
[M+CH3COO]- 551.25112 246.3
[M+Na-2H]- 513.21194 223.8
[M]+ 492.23672 226.6
[M]- 492.23782 226.6
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.