CID 516359

(2r)-2-cyclohexyl-2-[(3s,4s)-3-phenyl-4-[[4-[3-(1-phenylcyclopropyl)-1h-pyrazol-5-yl]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C36H46N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C6(CC6)C7=CC=CC=C7
InChI
InChI=1S/C36H46N4O2/c41-35(42)34(28-12-6-2-7-13-28)40-24-29(31(25-40)26-10-4-1-5-11-26)23-39-20-16-27(17-21-39)32-22-33(38-37-32)36(18-19-36)30-14-8-3-9-15-30/h1,3-5,8-11,14-15,22,27-29,31,34H,2,6-7,12-13,16-21,23-25H2,(H,37,38)(H,41,42)/t29-,31+,34+/m0/s1
InChIKey
GIURYSNHZFROEW-JUERCWOXSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(1-phenylcyclopropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.36206 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.36934 228.3
[M+Na]+ 589.35128 226.4
[M-H]- 565.35478 238.5
[M+NH4]+ 584.39588 224.2
[M+K]+ 605.32522 219.1
[M+H-H2O]+ 549.35932 215.9
[M+HCOO]- 611.36026 231.9
[M+CH3COO]- 625.37591 229.3
[M+Na-2H]- 587.33673 216.6
[M]+ 566.36151 217.3
[M]- 566.36261 217.3
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.