CID 11980105

(3,4'-bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, (e)-2-butenedioate (2:1)

Structural Information

Molecular Formula
C41H41F3N4O4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=C(N=CC=C6)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C41H41F3N4O4/c1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-19,21,36-37,46H,20,22-26H2,1-3H3
InChIKey
NHMCJYMSORQBFV-UHFFFAOYSA-N
Compound name
5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

710.308 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.31528 272.7
[M+Na]+ 733.29722 272.2
[M-H]- 709.30072 277.9
[M+NH4]+ 728.34182 261.7
[M+K]+ 749.27116 263.3
[M+H-H2O]+ 693.30526 252.0
[M+HCOO]- 755.30620 271.9
[M+CH3COO]- 769.32185 270.8
[M+Na-2H]- 731.28267 264.1
[M]+ 710.30745 265.0
[M]- 710.30855 265.0
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

patents stripe