CID 516349

Chembl172944

Structural Information

Molecular Formula
C39H47FN4O2
SMILES
CCN1C(=CC(=N1)C2=CC=CC3=CC=CC=C32)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C7CCCCC7)C(=O)O
InChI
InChI=1S/C39H47FN4O2/c1-2-44-37(23-36(41-44)34-17-9-13-27-10-6-7-16-33(27)34)28-18-20-42(21-19-28)24-31-25-43(26-35(31)30-14-8-15-32(40)22-30)38(39(45)46)29-11-4-3-5-12-29/h6-10,13-17,22-23,28-29,31,35,38H,2-5,11-12,18-21,24-26H2,1H3,(H,45,46)/t31-,35+,38+/m0/s1
InChIKey
ABERAISYKNNXRL-PHYCXYHLSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-ethyl-5-naphthalen-1-ylpyrazol-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

622.3683 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.37558 251.0
[M+Na]+ 645.35752 249.5
[M-H]- 621.36102 260.2
[M+NH4]+ 640.40212 248.6
[M+K]+ 661.33146 240.0
[M+H-H2O]+ 605.36556 234.7
[M+HCOO]- 667.36650 253.0
[M+CH3COO]- 681.38215 251.4
[M+Na-2H]- 643.34297 236.5
[M]+ 622.36775 240.9
[M]- 622.36885 240.9
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.