CID 462994

(5r,6r)-1,5-dibenzyl-6-hydroxy-2,4-dipyridin-4-yl-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C28H27N5O2
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)C3=CC=NC=C3)C4=CC=NC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C28H27N5O2/c34-27-21-31(20-23-9-5-2-6-10-23)33(25-13-17-30-18-14-25)28(35)32(24-11-15-29-16-12-24)26(27)19-22-7-3-1-4-8-22/h1-18,26-27,34H,19-21H2/t26-,27-/m1/s1
InChIKey
NFPMPOHTYSZGJT-KAYWLYCHSA-N
Compound name
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-dipyridin-4-yl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.21646 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22374 222.5
[M+Na]+ 488.20568 227.2
[M-H]- 464.20918 229.9
[M+NH4]+ 483.25028 221.6
[M+K]+ 504.17962 222.6
[M+H-H2O]+ 448.21372 205.9
[M+HCOO]- 510.21466 232.8
[M+CH3COO]- 524.23031 226.7
[M+Na-2H]- 486.19113 222.3
[M]+ 465.21591 215.3
[M]- 465.21701 215.3
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.