CID 516277

Chembl368979

Structural Information

Molecular Formula
C38H53FN4O3
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(=O)O)C(C)(C)C
InChI
InChI=1S/C38H53FN4O3/c1-8-43-34(22-31(40-43)20-26-12-14-32(15-13-26)46-38(5,6)7)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)37(2,3)4)25-33(29)28-10-9-11-30(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
InChIKey
CYOVZSWTZMONDR-AUFCLJJTSA-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]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

632.41016 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41744 257.5
[M+Na]+ 655.39938 256.9
[M-H]- 631.40288 264.5
[M+NH4]+ 650.44398 255.6
[M+K]+ 671.37332 250.7
[M+H-H2O]+ 615.40742 244.7
[M+HCOO]- 677.40836 259.3
[M+CH3COO]- 691.42401 266.7
[M+Na-2H]- 653.38483 245.1
[M]+ 632.40961 254.4
[M]- 632.41071 254.4
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

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