CID 3010265

Chembl481274

Structural Information

Molecular Formula
C34H43N3O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=NC=C(O5)CC6=CC=CC=C6
InChI
InChI=1S/C34H43N3O3/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1
InChIKey
RLWWCATZTPAPKW-JIZBBPSKSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-oxazol-2-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

541.33044 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.33772 230.1
[M+Na]+ 564.31966 226.4
[M-H]- 540.32316 240.9
[M+NH4]+ 559.36426 229.7
[M+K]+ 580.29360 220.8
[M+H-H2O]+ 524.32770 216.4
[M+HCOO]- 586.32864 234.8
[M+CH3COO]- 600.34429 232.2
[M+Na-2H]- 562.30511 217.7
[M]+ 541.32989 219.5
[M]- 541.33099 219.5
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.