CID 3076992

133147-21-4

Structural Information

Molecular Formula
C30H37N5O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)NOC(C)C
InChI
InChI=1S/C30H37N5O6/c1-20(2)41-32-29(36)26-21(3)31-22(4)27(28(26)23-9-8-12-25(19-23)35(38)39)30(37)40-18-17-33-13-15-34(16-14-33)24-10-6-5-7-11-24/h5-12,19-20,28,31H,13-18H2,1-4H3,(H,32,36)
InChIKey
RDXSLGMFMVXPAV-UHFFFAOYSA-N
Compound name
2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(propan-2-yloxycarbamoyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.2744 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.28168 234.3
[M+Na]+ 586.26362 232.0
[M-H]- 562.26712 239.9
[M+NH4]+ 581.30822 230.7
[M+K]+ 602.23756 223.6
[M+H-H2O]+ 546.27166 224.6
[M+HCOO]- 608.27260 244.0
[M+CH3COO]- 622.28825 249.9
[M+Na-2H]- 584.24907 231.8
[M]+ 563.27385 229.4
[M]- 563.27495 229.4
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.