CID 469235

Chembl304411

Structural Information

Molecular Formula
C41H46N2O5
SMILES
CCCC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)CCC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C41H46N2O5/c1-3-13-37(44)33-21-11-19-31(23-33)27-42-35(25-29-15-7-5-8-16-29)39(46)40(47)36(26-30-17-9-6-10-18-30)43(41(42)48)28-32-20-12-22-34(24-32)38(45)14-4-2/h5-12,15-24,35-36,39-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35-,36-,39+,40+/m1/s1
InChIKey
CUSSQSVURRNYDL-JFDQHVTASA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-butanoylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

646.3407 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.34798 265.5
[M+Na]+ 669.32992 265.1
[M-H]- 645.33342 274.5
[M+NH4]+ 664.37452 260.8
[M+K]+ 685.30386 263.6
[M+H-H2O]+ 629.33796 251.5
[M+HCOO]- 691.33890 273.0
[M+CH3COO]- 705.35455 266.8
[M+Na-2H]- 667.31537 255.4
[M]+ 646.34015 261.9
[M]- 646.34125 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.