CID 516355

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

Structural Information

Molecular Formula
C34H42N4O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C34H42N4O3/c39-33(27-14-8-3-9-15-27)31-20-30(35-36-31)25-16-18-37(19-17-25)21-28-22-38(23-29(28)24-10-4-1-5-11-24)32(34(40)41)26-12-6-2-7-13-26/h1,3-5,8-11,14-15,20,25-26,28-29,32H,2,6-7,12-13,16-19,21-23H2,(H,35,36)(H,40,41)/t28-,29+,32+/m0/s1
InChIKey
VKPWBDAAKWCXCE-NPLMNSEMSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(3-benzoyl-1H-pyrazol-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

1
Patents

554.3257 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.33298 229.9
[M+Na]+ 577.31492 225.2
[M-H]- 553.31842 237.9
[M+NH4]+ 572.35952 228.0
[M+K]+ 593.28886 218.1
[M+H-H2O]+ 537.32296 215.8
[M+HCOO]- 599.32390 232.0
[M+CH3COO]- 613.33955 230.6
[M+Na-2H]- 575.30037 216.7
[M]+ 554.32515 216.6
[M]- 554.32625 216.6
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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