CID 16730014

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

Structural Information

Molecular Formula
C38H45N2O7P
SMILES
CCOP(=O)(COC1=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=CC=C5)O)O)OCC
InChI
InChI=1S/C38H45N2O7P/c1-3-46-48(44,47-4-2)28-45-33-22-20-30(21-23-33)25-35-37(42)36(41)34(24-29-14-8-5-9-15-29)39(26-31-16-10-6-11-17-31)38(43)40(35)27-32-18-12-7-13-19-32/h5-23,34-37,41-42H,3-4,24-28H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
VVBZYYTZYPYTML-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.29645 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.30373 268.1
[M+Na]+ 695.28567 266.4
[M-H]- 671.28917 275.9
[M+NH4]+ 690.33027 262.4
[M+K]+ 711.25961 268.0
[M+H-H2O]+ 655.29371 251.2
[M+HCOO]- 717.29465 281.0
[M+CH3COO]- 731.31030 267.4
[M+Na-2H]- 693.27112 259.8
[M]+ 672.29590 266.5
[M]- 672.29700 266.5
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.