CID 462314

(4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-4,7-dimethyl-1,3-diazepan-2-one

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC=CC=C2)CC3=CC=CC=C3)C)O)O
InChI
InChI=1S/C21H26N2O3/c1-15-19(24)20(25)16(2)23(14-18-11-7-4-8-12-18)21(26)22(15)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-25H,13-14H2,1-2H3/t15-,16-,19+,20+/m1/s1
InChIKey
CIPYUZIZHRGQMU-YKCBXCCJSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-dimethyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 187.2
[M+Na]+ 377.18356 192.2
[M-H]- 353.18706 192.6
[M+NH4]+ 372.22816 195.6
[M+K]+ 393.15750 191.7
[M+H-H2O]+ 337.19160 177.5
[M+HCOO]- 399.19254 200.8
[M+CH3COO]- 413.20819 212.9
[M+Na-2H]- 375.16901 185.5
[M]+ 354.19379 182.1
[M]- 354.19489 182.1
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.