CID 516233

Chembl366868

Structural Information

Molecular Formula
C37H51FN4O2
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=CC=C(C=C5)C(C)C
InChI
InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/m0/s1
InChIKey
SESNYPNPIJXNNP-DSYZROQBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-ylphenyl)methyl]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

602.3996 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40688 250.7
[M+Na]+ 625.38882 249.5
[M-H]- 601.39232 257.2
[M+NH4]+ 620.43342 249.5
[M+K]+ 641.36276 242.0
[M+H-H2O]+ 585.39686 236.9
[M+HCOO]- 647.39780 254.0
[M+CH3COO]- 661.41345 263.7
[M+Na-2H]- 623.37427 233.4
[M]+ 602.39905 246.1
[M]- 602.40015 246.1
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.