CID 16730015

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

Structural Information

Molecular Formula
C38H45N2O10P
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)O)O)O)OCC
InChI
InChI=1S/C38H45N2O10P/c1-3-49-51(47,50-4-2)25-48-33-19-11-27(12-20-33)22-35-37(45)36(44)34(21-26-5-13-30(41)14-6-26)39(23-28-7-15-31(42)16-8-28)38(46)40(35)24-29-9-17-32(43)18-10-29/h5-20,34-37,41-45H,3-4,21-25H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
HGKBYGNEEDWHGY-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3,7-tris[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2812 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.28848 274.6
[M+Na]+ 743.27042 272.3
[M-H]- 719.27392 280.0
[M+NH4]+ 738.31502 265.6
[M+K]+ 759.24436 277.2
[M+H-H2O]+ 703.27846 258.3
[M+HCOO]- 765.27940 283.5
[M+CH3COO]- 779.29505 273.0
[M+Na-2H]- 741.25587 265.1
[M]+ 720.28065 273.4
[M]- 720.28175 273.4
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.