CID 516276

Chembl368204

Structural Information

Molecular Formula
C37H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-25(2)3)27-15-17-40(18-16-27)22-29-23-41(35(36(43)44)37(4,5)6)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35-/m0/s1
InChIKey
LDTUIPCDYVXKIB-AUFCLJJTSA-N
Compound name
(2R)-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]-3,3-dimethylbutanoic 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 253.2
[M+Na]+ 641.38375 252.4
[M-H]- 617.38725 260.1
[M+NH4]+ 636.42835 251.6
[M+K]+ 657.35769 246.0
[M+H-H2O]+ 601.39179 240.0
[M+HCOO]- 663.39273 256.1
[M+CH3COO]- 677.40838 264.9
[M+Na-2H]- 639.36920 238.7
[M]+ 618.39398 249.9
[M]- 618.39508 249.9
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.