CID 3010261

Chembl520755

Structural Information

Molecular Formula
C34H44N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(N5)CC6=CC=CC=C6
InChI
InChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(30(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)31-21-35-32(36-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,30+,33+/m0/s1
InChIKey
OTLSHAWTFXPHJG-AARCXHMLSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.34644 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.35372 229.2
[M+Na]+ 563.33566 225.0
[M-H]- 539.33916 237.0
[M+NH4]+ 558.38026 228.2
[M+K]+ 579.30960 216.8
[M+H-H2O]+ 523.34370 214.6
[M+HCOO]- 585.34464 232.0
[M+CH3COO]- 599.36029 230.1
[M+Na-2H]- 561.32111 216.5
[M]+ 540.34589 215.7
[M]- 540.34699 215.7
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

No patent data available for this compound.