CID 129011847

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

Structural Information

Molecular Formula
C22H27N3O5
SMILES
CC1=NC(=C(C(C1C/C=N/OC2CCCC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C22H27N3O5/c1-14-19(11-12-23-30-18-9-4-5-10-18)21(20(15(2)24-14)22(26)29-3)16-7-6-8-17(13-16)25(27)28/h6-8,12-13,18-19,21H,4-5,9-11H2,1-3H3/b23-12+
InChIKey
PBVMWZUKHYROHF-FSJBWODESA-N
Compound name
methyl 3-[(2E)-2-cyclopentyloxyiminoethyl]-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

413.19507 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.20235 200.6
[M+Na]+ 436.18429 203.4
[M-H]- 412.18779 209.7
[M+NH4]+ 431.22889 210.4
[M+K]+ 452.15823 196.3
[M+H-H2O]+ 396.19233 194.8
[M+HCOO]- 458.19327 221.8
[M+CH3COO]- 472.20892 224.0
[M+Na-2H]- 434.16974 199.9
[M]+ 413.19452 200.2
[M]- 413.19562 200.2
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.