CID 463338

153182-42-4

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=C3)F)CC4=CC(=CC=C4)F)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H32F2N2O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
DORNGHWKRMVHHU-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
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

patents stripe