CID 516286

Chembl174904

Structural Information

Molecular Formula
C36H46FN5O3
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OC)C#N)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/C36H46FN5O3/c1-6-42-32(19-30(39-42)17-24-10-11-33(45-5)27(16-24)20-38)25-12-14-40(15-13-25)21-28-22-41(34(35(43)44)36(2,3)4)23-31(28)26-8-7-9-29(37)18-26/h7-11,16,18-19,25,28,31,34H,6,12-15,17,21-23H2,1-5H3,(H,43,44)/t28-,31+,34-/m0/s1
InChIKey
VWCSGFVUTGZUSN-HWCFGDHISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(3-cyano-4-methoxyphenyl)methyl]-2-ethylpyrazol-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

1
Patents

615.35846 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.36574 246.3
[M+Na]+ 638.34768 249.3
[M-H]- 614.35118 249.8
[M+NH4]+ 633.39228 244.1
[M+K]+ 654.32162 239.8
[M+H-H2O]+ 598.35572 226.4
[M+HCOO]- 660.35666 247.8
[M+CH3COO]- 674.37231 267.1
[M+Na-2H]- 636.33313 233.1
[M]+ 615.35791 237.7
[M]- 615.35901 237.7
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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