CID 516331

Chembl174283

Structural Information

Molecular Formula
C36H46N4O4
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5CC(=O)O)CC6=CC=CC=C6
InChI
InChI=1S/C36H46N4O4/c41-34(42)25-40-33(21-31(37-40)20-26-10-4-1-5-11-26)28-16-18-38(19-17-28)22-30-23-39(24-32(30)27-12-6-2-7-13-27)35(36(43)44)29-14-8-3-9-15-29/h1-2,4-7,10-13,21,28-30,32,35H,3,8-9,14-20,22-25H2,(H,41,42)(H,43,44)/t30-,32+,35+/m0/s1
InChIKey
FNYOWVRRUVNPJZ-POTGHWNKSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-benzyl-2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3519 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.35918 240.0
[M+Na]+ 621.34112 234.9
[M-H]- 597.34462 248.1
[M+NH4]+ 616.38572 236.4
[M+K]+ 637.31506 228.4
[M+H-H2O]+ 581.34916 225.9
[M+HCOO]- 643.35010 241.5
[M+CH3COO]- 657.36575 240.0
[M+Na-2H]- 619.32657 225.6
[M]+ 598.35135 229.0
[M]- 598.35245 229.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.