CID 516231

Chembl172894

Structural Information

Molecular Formula
C38H47FN4O2
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-32(35(25-42)31-11-8-12-33(39)21-31)23-41-17-15-29(16-18-41)36-22-34(40-43(36)5-2)20-27-13-14-28-9-6-7-10-30(28)19-27/h6-14,19,21-22,26,29,32,35,37H,4-5,15-18,20,23-25H2,1-3H3,(H,44,45)/t26-,32-,35+,37+/m0/s1
InChIKey
DKYYISTXVPXPTC-NBNUSJIVSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-(naphthalen-2-ylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3683 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37558 252.0
[M+Na]+ 633.35752 252.5
[M-H]- 609.36102 259.6
[M+NH4]+ 628.40212 251.1
[M+K]+ 649.33146 243.6
[M+H-H2O]+ 593.36556 237.2
[M+HCOO]- 655.36650 256.6
[M+CH3COO]- 669.38215 253.6
[M+Na-2H]- 631.34297 238.1
[M]+ 610.36775 247.9
[M]- 610.36885 247.9
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.