CID 3087773

116308-53-3

Structural Information

Molecular Formula
C41H41F3N4O4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCCC2=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)O
InChI
InChI=1S/C41H41F3N4O4/c1-27-34(39(49)50)36(33-16-9-21-45-38(33)41(42,43)44)35(28(2)46-27)40(51)52-26-10-11-29-17-19-32(20-18-29)47-22-24-48(25-23-47)37(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-9,12-21,36-37,46H,10-11,22-26H2,1-2H3,(H,49,50)
InChIKey
ZGYSUKJCISYROV-UHFFFAOYSA-N
Compound name
5-[3-[4-(4-benzhydrylpiperazin-1-yl)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.308 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.31528 270.8
[M+Na]+ 733.29722 269.7
[M-H]- 709.30072 274.8
[M+NH4]+ 728.34182 259.1
[M+K]+ 749.27116 260.4
[M+H-H2O]+ 693.30526 250.6
[M+HCOO]- 755.30620 268.7
[M+CH3COO]- 769.32185 268.3
[M+Na-2H]- 731.28267 262.1
[M]+ 710.30745 261.6
[M]- 710.30855 261.6
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.