CID 16730019

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

Structural Information

Molecular Formula
C39H49N4O8P
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)N)CC4=CC(=CC=C4)N)CC5=CC=C(C=C5)OC)O)O)OCC
InChI
InChI=1S/C39H49N4O8P/c1-4-50-52(47,51-5-2)26-49-34-18-14-28(15-19-34)23-36-38(45)37(44)35(22-27-12-16-33(48-3)17-13-27)42(24-29-8-6-10-31(40)20-29)39(46)43(36)25-30-9-7-11-32(41)21-30/h6-21,35-38,44-45H,4-5,22-26,40-41H2,1-3H3/t35-,36-,37+,38+/m1/s1
InChIKey
ASRUONGWAJANFH-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3288 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.33608 281.8
[M+Na]+ 755.31802 279.7
[M-H]- 731.32152 289.8
[M+NH4]+ 750.36262 273.5
[M+K]+ 771.29196 284.3
[M+H-H2O]+ 715.32606 264.4
[M+HCOO]- 777.32700 295.1
[M+CH3COO]- 791.34265 285.8
[M+Na-2H]- 753.30347 272.1
[M]+ 732.32825 280.4
[M]- 732.32935 280.4
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.