CID 3076978

Brn 4277666

Structural Information

Molecular Formula
C23H31N3O6
SMILES
CCCCONC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC(C)C)C)C
InChI
InChI=1S/C23H31N3O6/c1-6-7-11-32-25-22(27)19-15(4)24-16(5)20(23(28)31-13-14(2)3)21(19)17-9-8-10-18(12-17)26(29)30/h8-10,12,14,21,24H,6-7,11,13H2,1-5H3,(H,25,27)
InChIKey
NULFNDAYNSXRDG-UHFFFAOYSA-N
Compound name
2-methylpropyl 5-(butoxycarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.22128 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.22856 207.7
[M+Na]+ 468.21050 209.8
[M-H]- 444.21400 211.1
[M+NH4]+ 463.25510 213.5
[M+K]+ 484.18444 202.9
[M+H-H2O]+ 428.21854 202.6
[M+HCOO]- 490.21948 224.8
[M+CH3COO]- 504.23513 229.2
[M+Na-2H]- 466.19595 205.7
[M]+ 445.22073 209.1
[M]- 445.22183 209.1
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.