CID 469680

[(4r,5r,6s,7r)-4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl] acetate

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CC(=O)O[C@@H]1[C@H](NC(=O)N[C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C21H24N2O4/c1-14(24)27-20-18(13-16-10-6-3-7-11-16)23-21(26)22-17(19(20)25)12-15-8-4-2-5-9-15/h2-11,17-20,25H,12-13H2,1H3,(H2,22,23,26)/t17-,18-,19+,20-/m1/s1
InChIKey
MSLOUSLQYGANBD-YSTOQKLRSA-N
Compound name
[(4R,5R,6S,7R)-4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.8
[M+Na]+ 391.16282 191.5
[M-H]- 367.16632 192.3
[M+NH4]+ 386.20742 195.2
[M+K]+ 407.13676 191.0
[M+H-H2O]+ 351.17086 179.1
[M+HCOO]- 413.17180 200.5
[M+CH3COO]- 427.18745 210.1
[M+Na-2H]- 389.14827 187.2
[M]+ 368.17305 181.3
[M]- 368.17415 181.3
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.