CID 16730026

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

Structural Information

Molecular Formula
C46H45N2O7P
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)(OC6=CC=CC=C6)OC7=CC=CC=C7)O)O
InChI
InChI=1S/C46H45N2O7P/c49-44-42(30-35-16-6-1-7-17-35)47(32-37-18-8-2-9-19-37)46(51)48(33-38-20-10-3-11-21-38)43(45(44)50)31-36-26-28-39(29-27-36)53-34-56(52,54-40-22-12-4-13-23-40)55-41-24-14-5-15-25-41/h1-29,42-45,49-50H,30-34H2/t42-,43-,44+,45+/m1/s1
InChIKey
BUAUUXDCJIPHCI-IRJAKFTQSA-N
Compound name
(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.29645 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.30373 287.8
[M+Na]+ 791.28567 284.4
[M-H]- 767.28917 299.5
[M+NH4]+ 786.33027 276.8
[M+K]+ 807.25961 285.4
[M+H-H2O]+ 751.29371 268.4
[M+HCOO]- 813.29465 298.6
[M+CH3COO]- 827.31030 286.0
[M+Na-2H]- 789.27112 279.4
[M]+ 768.29590 281.7
[M]- 768.29700 281.7
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.