CID 463341

153182-55-9

Structural Information

Molecular Formula
C33H32Cl2N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3Cl)CC4=CC=CC=C4Cl)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H32Cl2N2O3/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
DOUAIUPZABTSSV-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-chlorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.179 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.18628 242.7
[M+Na]+ 597.16822 249.3
[M-H]- 573.17172 251.6
[M+NH4]+ 592.21282 243.6
[M+K]+ 613.14216 245.1
[M+H-H2O]+ 557.17626 229.1
[M+HCOO]- 619.17720 245.7
[M+CH3COO]- 633.19285 246.7
[M+Na-2H]- 595.15367 237.0
[M]+ 574.17845 240.9
[M]- 574.17955 240.9
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.