CID 16730031

5-[[(4r,5s,6s,7r)-4,7-dibenzyl-3-[(3-benzyloxyphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-2-fluoro-benzonitrile

Structural Information

Molecular Formula
C41H38FN3O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)OCC4=CC=CC=C4)CC5=CC(=C(C=C5)F)C#N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C41H38FN3O4/c42-36-20-19-33(21-34(36)25-43)27-45-38(24-30-13-6-2-7-14-30)40(47)39(46)37(23-29-11-4-1-5-12-29)44(41(45)48)26-32-17-10-18-35(22-32)49-28-31-15-8-3-9-16-31/h1-22,37-40,46-47H,23-24,26-28H2/t37-,38-,39+,40+/m1/s1
InChIKey
QITGXIRRHFHAEP-WESAGZJESA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(3-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.2846 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.29188 268.0
[M+Na]+ 678.27382 272.9
[M-H]- 654.27732 274.6
[M+NH4]+ 673.31842 262.6
[M+K]+ 694.24776 265.7
[M+H-H2O]+ 638.28186 246.8
[M+HCOO]- 700.28280 273.6
[M+CH3COO]- 714.29845 267.6
[M+Na-2H]- 676.25927 259.5
[M]+ 655.28405 257.1
[M]- 655.28515 257.1
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.