CID 480076

Ethyl (5r,6r,7s)-7-benzyl-6-hydroxy-4-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepane-5-carboxylate

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CCOC(=O)[C@H]1[C@@H]([C@@H](NC(=O)CN1CC2=CC=C(C=C2)OC)CC3=CC=CC=C3)O
InChI
InChI=1S/C23H28N2O5/c1-3-30-23(28)21-22(27)19(13-16-7-5-4-6-8-16)24-20(26)15-25(21)14-17-9-11-18(29-2)12-10-17/h4-12,19,21-22,27H,3,13-15H2,1-2H3,(H,24,26)/t19-,21+,22+/m0/s1
InChIKey
SAQVXLYYZWBEOD-KSEOMHKRSA-N
Compound name
ethyl (5R,6R,7S)-7-benzyl-6-hydroxy-4-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.19983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 199.1
[M+Na]+ 435.18905 202.0
[M-H]- 411.19255 203.9
[M+NH4]+ 430.23365 204.6
[M+K]+ 451.16299 202.8
[M+H-H2O]+ 395.19709 188.7
[M+HCOO]- 457.19803 211.7
[M+CH3COO]- 471.21368 221.0
[M+Na-2H]- 433.17450 196.4
[M]+ 412.19928 195.6
[M]- 412.20038 195.6
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.