CID 516356

(2r)-((3s,4s)-3-{[4-(3-benzoyl-1-ethyl-1h-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid

Structural Information

Molecular Formula
C36H46N4O3
SMILES
CCN1C(=CC(=N1)C(=O)C2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H46N4O3/c1-2-40-33(22-32(37-40)35(41)29-16-10-5-11-17-29)27-18-20-38(21-19-27)23-30-24-39(25-31(30)26-12-6-3-7-13-26)34(36(42)43)28-14-8-4-9-15-28/h3,5-7,10-13,16-17,22,27-28,30-31,34H,2,4,8-9,14-15,18-21,23-25H2,1H3,(H,42,43)/t30-,31+,34+/m0/s1
InChIKey
JHBBXYDELYTENQ-BEJSXWRTSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(3-benzoyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

582.357 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.36428 239.7
[M+Na]+ 605.34622 235.4
[M-H]- 581.34972 248.9
[M+NH4]+ 600.39082 237.5
[M+K]+ 621.32016 228.5
[M+H-H2O]+ 565.35426 225.0
[M+HCOO]- 627.35520 242.4
[M+CH3COO]- 641.37085 240.4
[M+Na-2H]- 603.33167 224.9
[M]+ 582.35645 228.9
[M]- 582.35755 228.9
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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