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 241.7
[M+Na]+ 640.17002 242.5
[M-H]- 616.17352 248.2
[M+NH4]+ 635.21462 238.8
[M+K]+ 656.14396 234.0
[M+H-H2O]+ 600.17806 233.4
[M+HCOO]- 662.17900 243.9
[M+CH3COO]- 676.19465 258.1
[M+Na-2H]- 638.15547 237.5
[M]+ 617.18025 243.4
[M]- 617.18135 243.4
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.