CID 466489

(5r,6r)-1,2,4,5-tetrabenzyl-6-hydroxy-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C32H33N3O2
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H33N3O2/c36-31-25-33(22-27-15-7-2-8-16-27)35(24-29-19-11-4-12-20-29)32(37)34(23-28-17-9-3-10-18-28)30(31)21-26-13-5-1-6-14-26/h1-20,30-31,36H,21-25H2/t30-,31-/m1/s1
InChIKey
GURZXAWQZSNWCW-FIRIVFDPSA-N
Compound name
(5R,6R)-1,2,4,5-tetrabenzyl-6-hydroxy-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

491.25726 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.26454 230.2
[M+Na]+ 514.24648 232.8
[M-H]- 490.24998 239.3
[M+NH4]+ 509.29108 230.7
[M+K]+ 530.22042 228.6
[M+H-H2O]+ 474.25452 215.5
[M+HCOO]- 536.25546 241.8
[M+CH3COO]- 550.27111 234.2
[M+Na-2H]- 512.23193 227.7
[M]+ 491.25671 223.1
[M]- 491.25781 223.1
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.