CID 474296

(4r,5r)-4-benzyl-5-hydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C34H32N2O2
SMILES
C1CN(C(=O)N([C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C34H32N2O2/c37-33-18-19-35(23-26-14-16-28-10-4-6-12-30(28)20-26)34(38)36(32(33)22-25-8-2-1-3-9-25)24-27-15-17-29-11-5-7-13-31(29)21-27/h1-17,20-21,32-33,37H,18-19,22-24H2/t32-,33-/m1/s1
InChIKey
CMVZJZWTAJGDHY-CZNDPXEESA-N
Compound name
(4R,5R)-4-benzyl-5-hydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.24637 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.25365 233.2
[M+Na]+ 523.23559 238.3
[M-H]- 499.23909 243.0
[M+NH4]+ 518.28019 237.1
[M+K]+ 539.20953 233.1
[M+H-H2O]+ 483.24363 220.6
[M+HCOO]- 545.24457 244.9
[M+CH3COO]- 559.26022 238.1
[M+Na-2H]- 521.22104 233.1
[M]+ 500.24582 228.0
[M]- 500.24692 228.0
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.