CID 501045

Chembl99788

Structural Information

Molecular Formula
C34H48N2O3
SMILES
COC(=O)[C@@H](C1CCCCC1)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=CC=C5)O
InChI
InChI=1S/C34H48N2O3/c1-39-33(37)32(29-17-9-4-10-18-29)36-25-30(31(26-36)28-15-7-3-8-16-28)24-35-22-20-34(38,21-23-35)19-11-14-27-12-5-2-6-13-27/h2-3,5-8,12-13,15-16,29-32,38H,4,9-11,14,17-26H2,1H3/t30-,31+,32+/m0/s1
InChIKey
XAKNITJBZPITFX-DCMFLLSESA-N
Compound name
methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

532.3665 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.37378 235.5
[M+Na]+ 555.35572 230.9
[M-H]- 531.35922 242.8
[M+NH4]+ 550.40032 238.5
[M+K]+ 571.32966 224.7
[M+H-H2O]+ 515.36376 221.4
[M+HCOO]- 577.36470 240.3
[M+CH3COO]- 591.38035 236.9
[M+Na-2H]- 553.34117 225.4
[M]+ 532.36595 225.1
[M]- 532.36705 225.1
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.