CID 46883253

Chembl1077699

Structural Information

Molecular Formula
C47H65N5
SMILES
C1CC(N(C1)C[C@H](CC2=CC=CC=C2)N3CCN([C@H](C3)CC4=CC=CC=C4)CC56CC7CC(C5)CC(C7)C6)CN8CCNC[C@@H]8CC9=CC=CC=C9
InChI
InChI=1S/C47H65N5/c1-4-11-37(12-5-1)26-44-32-48-18-20-50(44)33-43-17-10-19-49(43)34-45(27-38-13-6-2-7-14-38)51-21-22-52(46(35-51)28-39-15-8-3-9-16-39)36-47-29-40-23-41(30-47)25-42(24-40)31-47/h1-9,11-16,40-46,48H,10,17-36H2/t40?,41?,42?,43?,44-,45-,46-,47?/m0/s1
InChIKey
ZJJKLXACXBERPE-ZSUPNREYSA-N
Compound name
(2S)-1-(1-adamantylmethyl)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.524 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.53128 238.2
[M+Na]+ 722.51322 225.9
[M-H]- 698.51672 236.3
[M+NH4]+ 717.55782 234.0
[M+K]+ 738.48716 215.6
[M+H-H2O]+ 682.52126 214.6
[M+HCOO]- 744.52220 222.6
[M+CH3COO]- 758.53785 231.5
[M+Na-2H]- 720.49867 229.3
[M]+ 699.52345 222.8
[M]- 699.52455 222.8
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.