CID 516310

Chembl171958

Structural Information

Molecular Formula
C39H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3CC3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C7CCCCC7)C(=O)O
InChI
InChI=1S/C39H51FN4O3/c1-2-44-37(23-33(41-44)21-27-11-13-34(14-12-27)47-35-15-16-35)28-17-19-42(20-18-28)24-31-25-43(26-36(31)30-9-6-10-32(40)22-30)38(39(45)46)29-7-4-3-5-8-29/h6,9-14,22-23,28-29,31,35-36,38H,2-5,7-8,15-21,24-26H2,1H3,(H,45,46)/t31-,36+,38+/m0/s1
InChIKey
BUHHUODYGDXLAO-XXSKFNENSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[(4-cyclopropyloxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.39453 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40181 247.2
[M+Na]+ 665.38375 245.5
[M-H]- 641.38725 257.5
[M+NH4]+ 660.42835 239.4
[M+K]+ 681.35769 237.1
[M+H-H2O]+ 625.39179 233.6
[M+HCOO]- 687.39273 250.2
[M+CH3COO]- 701.40838 247.2
[M+Na-2H]- 663.36920 231.1
[M]+ 642.39398 239.8
[M]- 642.39508 239.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.