CID 3076995

133147-23-6

Structural Information

Molecular Formula
C29H33Cl2N5O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C)OC
InChI
InChI=1S/C29H33Cl2N5O6/c1-18-25(28(37)33(3)41-4)27(20-6-5-7-22(16-20)36(39)40)26(19(2)32-18)29(38)42-15-14-34-10-12-35(13-11-34)21-8-9-23(30)24(31)17-21/h5-9,16-17,27,32H,10-15H2,1-4H3
InChIKey
KOTIOEJPTKNUTM-UHFFFAOYSA-N
Compound name
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl 5-[methoxy(methyl)carbamoyl]-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

617.1808 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.18808 239.4
[M+Na]+ 640.17002 252.7
[M+NH4]+ 635.21462 242.4
[M+K]+ 656.14396 248.8
[M-H]- 616.17352 245.4
[M+Na-2H]- 638.15547 244.5
[M]+ 617.18025 243.2
[M]- 617.18135 243.2
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.