CID 469236

Chembl292631

Structural Information

Molecular Formula
C37H32F6N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)C(F)(F)F)CC4=CC(=CC=C4)C(=O)C(F)(F)F)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
AMNCJZAOSZGEBS-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

698.22156 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.22884 258.5
[M+Na]+ 721.21078 261.3
[M-H]- 697.21428 261.6
[M+NH4]+ 716.25538 252.3
[M+K]+ 737.18472 259.8
[M+H-H2O]+ 681.21882 241.6
[M+HCOO]- 743.21976 258.8
[M+CH3COO]- 757.23541 269.8
[M+Na-2H]- 719.19623 250.7
[M]+ 698.22101 247.8
[M]- 698.22211 247.8
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.