CID 463339

153182-43-5

Structural Information

Molecular Formula
C33H32F2N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3F)CC4=CC=CC=C4F)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H32F2N2O3/c34-27-17-9-7-15-25(27)21-36-29(19-23-11-3-1-4-12-23)31(38)32(39)30(20-24-13-5-2-6-14-24)37(33(36)40)22-26-16-8-10-18-28(26)35/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
DCGZDWXALWANQB-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.2381 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.24538 238.4
[M+Na]+ 565.22732 242.5
[M-H]- 541.23082 246.1
[M+NH4]+ 560.27192 238.4
[M+K]+ 581.20126 238.7
[M+H-H2O]+ 525.23536 223.7
[M+HCOO]- 587.23630 247.8
[M+CH3COO]- 601.25195 241.9
[M+Na-2H]- 563.21277 232.2
[M]+ 542.23755 230.7
[M]- 542.23865 230.7
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.