CID 516218

Chembl176624

Structural Information

Molecular Formula
C37H51FN4O3
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)OC(C)C
InChI
InChI=1S/C37H51FN4O3/c1-6-26(5)36(37(43)44)41-23-30(34(24-41)29-9-8-10-31(38)20-29)22-40-17-15-28(16-18-40)35-21-32(39-42(35)7-2)19-27-11-13-33(14-12-27)45-25(3)4/h8-14,20-21,25-26,28,30,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKey
OYTNIRQQOVWLED-NGZLLANBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-yloxyphenyl)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

618.39453 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.40181 252.7
[M+Na]+ 641.38375 251.2
[M-H]- 617.38725 259.3
[M+NH4]+ 636.42835 250.8
[M+K]+ 657.35769 244.6
[M+H-H2O]+ 601.39179 238.9
[M+HCOO]- 663.39273 256.2
[M+CH3COO]- 677.40838 265.7
[M+Na-2H]- 639.36920 235.8
[M]+ 618.39398 249.4
[M]- 618.39508 249.4
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.