CID 469122

Dibenzyl-(benzylamino)-hydroxy-[?]one

Structural Information

Molecular Formula
C31H35N3O2
SMILES
C1C[C@@]23C[C@@H]([C@@H]1N2C[C@H]([C@H](N(C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O)NCC6=CC=CC=C6
InChI
InChI=1S/C31H35N3O2/c35-29-22-34-27-16-17-31(34,19-26(27)32-20-24-12-6-2-7-13-24)30(36)33(21-25-14-8-3-9-15-25)28(29)18-23-10-4-1-5-11-23/h1-15,26-29,32,35H,16-22H2/t26-,27+,28+,29+,31-/m0/s1
InChIKey
ZQMGFHLDKDIOLE-ANAWQLKTSA-N
Compound name
(1S,4R,5R,8R,9S)-3,4-dibenzyl-9-(benzylamino)-5-hydroxy-3,7-diazatricyclo[6.2.2.01,7]dodecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.27292 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.28020 223.9
[M+Na]+ 504.26214 226.7
[M-H]- 480.26564 234.8
[M+NH4]+ 499.30674 233.4
[M+K]+ 520.23608 221.2
[M+H-H2O]+ 464.27018 212.2
[M+HCOO]- 526.27112 236.7
[M+CH3COO]- 540.28677 229.3
[M+Na-2H]- 502.24759 219.0
[M]+ 481.27237 216.7
[M]- 481.27347 216.7
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.