CID 516195

Chembl177204

Structural Information

Molecular Formula
C37H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(C)(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-37(4,5)6)27-15-17-40(18-16-27)22-29-23-41(35(25(2)3)36(43)44)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
NUGQFYBHPBBTJL-HMQVCXRFSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

618.39453 Da
Monoisotopic Mass

4.7
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

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