CID 16730025

(4r,5s,6s,7r)-1,3,4-tribenzyl-7-[[4-(dibenzyloxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C48H49N2O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)OCP(=O)(OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)O
InChI
InChI=1S/C48H49N2O7P/c51-46-44(30-37-16-6-1-7-17-37)49(32-39-18-8-2-9-19-39)48(53)50(33-40-20-10-3-11-21-40)45(47(46)52)31-38-26-28-43(29-27-38)55-36-58(54,56-34-41-22-12-4-13-23-41)57-35-42-24-14-5-15-25-42/h1-29,44-47,51-52H,30-36H2/t44-,45-,46+,47+/m1/s1
InChIKey
TZKMHDRUVLBNBN-XEOVLGQKSA-N
Compound name
(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.32776 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.33504 294.6
[M+Na]+ 819.31698 290.2
[M-H]- 795.32048 305.8
[M+NH4]+ 814.36158 282.4
[M+K]+ 835.29092 291.0
[M+H-H2O]+ 779.32502 274.7
[M+HCOO]- 841.32596 304.7
[M+CH3COO]- 855.34161 284.3
[M+Na-2H]- 817.30243 285.4
[M]+ 796.32721 288.9
[M]- 796.32831 288.9
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.