CID 485375

(4r,5s,6s,7r)-1,3-bis[(3-acetyl-4-fluoro-phenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H36F2N2O5
SMILES
CC(=O)C1=C(C=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=C(C=C3)F)C(=O)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)F
InChI
InChI=1S/C37H36F2N2O5/c1-23(42)29-17-27(13-15-31(29)38)21-40-33(19-25-9-5-3-6-10-25)35(44)36(45)34(20-26-11-7-4-8-12-26)41(37(40)46)22-28-14-16-32(39)30(18-28)24(2)43/h3-18,33-36,44-45H,19-22H2,1-2H3/t33-,34-,35+,36+/m1/s1
InChIKey
UDMUVLHHQCBGAV-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetyl-4-fluorophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2592 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.26648 255.1
[M+Na]+ 649.24842 258.3
[M-H]- 625.25192 263.3
[M+NH4]+ 644.29302 251.8
[M+K]+ 665.22236 257.1
[M+H-H2O]+ 609.25646 240.4
[M+HCOO]- 671.25740 262.1
[M+CH3COO]- 685.27305 263.8
[M+Na-2H]- 647.23387 244.6
[M]+ 626.25865 249.8
[M]- 626.25975 249.8
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.