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]+ 355.201616 187.2
[M+Na]+ 377.183558 192.2
[M-H]- 353.187064 192.6
[M+NH4]+ 372.228163 195.6
[M+K]+ 393.157498 191.7
[M+H-H2O]+ 337.191600 177.5
[M+HCOO]- 399.192541 200.8
[M+CH3COO]- 413.208191 212.9
[M+Na-2H]- 375.169006 185.5
[M]+ 354.19379142 182.1
[M]- 354.19488858 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.