CID 516214

Chembl369277

Structural Information

Molecular Formula
C37H51FN4O3
SMILES
CCCOC1=CC=C(C=C1)CC2=NN(C(=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H]([C@@H](C)CC)C(=O)O)CC
InChI
InChI=1S/C37H51FN4O3/c1-5-19-45-33-13-11-27(12-14-33)20-32-22-35(42(7-3)39-32)28-15-17-40(18-16-28)23-30-24-41(36(37(43)44)26(4)6-2)25-34(30)29-9-8-10-31(38)21-29/h8-14,21-22,26,28,30,34,36H,5-7,15-20,23-25H2,1-4H3,(H,43,44)/t26-,30-,34+,36+/m0/s1
InChIKey
OYAJBCNCCCHJQB-NGZLLANBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propoxyphenyl)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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.40181 254.0
[M+Na]+ 641.38375 252.7
[M-H]- 617.38725 260.4
[M+NH4]+ 636.42835 252.1
[M+K]+ 657.35769 245.5
[M+H-H2O]+ 601.39179 239.7
[M+HCOO]- 663.39273 258.4
[M+CH3COO]- 677.40838 264.8
[M+Na-2H]- 639.36920 237.8
[M]+ 618.39398 251.1
[M]- 618.39508 251.1
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.