CID 485372

Chembl35373

Structural Information

Molecular Formula
C41H46N2O9
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C)CC4=CC(=CC(=C4)OC)OC)O)O)CC5=CC(=CC(=C5)OC)OC
InChI
InChI=1S/C41H46N2O9/c1-25(44)31-11-7-9-27(13-31)23-42-37(19-29-15-33(49-3)21-34(16-29)50-4)39(46)40(47)38(20-30-17-35(51-5)22-36(18-30)52-6)43(41(42)48)24-28-10-8-12-32(14-28)26(2)45/h7-18,21-22,37-40,46-47H,19-20,23-24H2,1-6H3/t37-,38-,39+,40+/m1/s1
InChIKey
ZSYJEFDOEYIEPI-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

710.3203 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.32758 275.0
[M+Na]+ 733.30952 275.8
[M-H]- 709.31302 285.5
[M+NH4]+ 728.35412 268.3
[M+K]+ 749.28346 280.3
[M+H-H2O]+ 693.31756 260.7
[M+HCOO]- 755.31850 282.7
[M+CH3COO]- 769.33415 280.4
[M+Na-2H]- 731.29497 263.6
[M]+ 710.31975 278.2
[M]- 710.32085 278.2
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.