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]+ 492.264536 230.2
[M+Na]+ 514.246478 232.8
[M-H]- 490.249984 239.3
[M+NH4]+ 509.291083 230.7
[M+K]+ 530.220418 228.6
[M+H-H2O]+ 474.254520 215.5
[M+HCOO]- 536.255461 241.8
[M+CH3COO]- 550.271111 234.2
[M+Na-2H]- 512.231926 227.7
[M]+ 491.25671142 223.1
[M]- 491.25780858 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.