CID 9810595

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

Structural Information

Molecular Formula
C39H47N2O10P
SMILES
CCOP(=O)(COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)OC)O)O)OCC
InChI
InChI=1S/C39H47N2O10P/c1-4-50-52(47,51-5-2)26-49-34-20-12-28(13-21-34)23-36-38(45)37(44)35(22-27-10-18-33(48-3)19-11-27)40(24-29-6-14-31(42)15-7-29)39(46)41(36)25-30-8-16-32(43)17-9-30/h6-21,35-38,42-45H,4-5,22-26H2,1-3H3/t35-,36-,37+,38+/m1/s1
InChIKey
OCSFJYIIXZOSTF-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.2968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30408 278.1
[M+Na]+ 757.28602 275.8
[M-H]- 733.28952 284.5
[M+NH4]+ 752.33062 269.1
[M+K]+ 773.25996 281.0
[M+H-H2O]+ 717.29406 261.3
[M+HCOO]- 779.29500 288.0
[M+CH3COO]- 793.31065 276.9
[M+Na-2H]- 755.27147 268.5
[M]+ 734.29625 278.7
[M]- 734.29735 278.7
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.