CID 474974

(3s,6r,7r)-3,4,7-tribenzyl-6-hydroxy-1,4-diazepan-2-one

Structural Information

Molecular Formula
C26H28N2O2
SMILES
C1[C@H]([C@H](NC(=O)[C@@H](N1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C26H28N2O2/c29-25-19-28(18-22-14-8-3-9-15-22)24(17-21-12-6-2-7-13-21)26(30)27-23(25)16-20-10-4-1-5-11-20/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24+,25-/m1/s1
InChIKey
NCAWXEZIIBPFFE-DSNGMDLFSA-N
Compound name
(3S,6R,7R)-3,4,7-tribenzyl-6-hydroxy-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.2151 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22238 202.8
[M+Na]+ 423.20432 205.5
[M-H]- 399.20782 209.8
[M+NH4]+ 418.24892 208.2
[M+K]+ 439.17826 202.4
[M+H-H2O]+ 383.21236 191.6
[M+HCOO]- 445.21330 215.7
[M+CH3COO]- 459.22895 208.8
[M+Na-2H]- 421.18977 201.9
[M]+ 400.21455 194.5
[M]- 400.21565 194.5
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.