CID 16730016

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

Structural Information

Molecular Formula
C38H45N2O9P
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=CC=C5)O)O)OCC
InChI
InChI=1S/C38H45N2O9P/c1-3-48-50(46,49-4-2)26-47-33-20-14-28(15-21-33)23-35-37(44)36(43)34(22-27-8-6-5-7-9-27)39(24-29-10-16-31(41)17-11-29)38(45)40(35)25-30-12-18-32(42)19-13-30/h5-21,34-37,41-44H,3-4,22-26H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
YEITWCJJQTULDP-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.28625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.29353 272.4
[M+Na]+ 727.27547 270.4
[M-H]- 703.27897 278.6
[M+NH4]+ 722.32007 264.4
[M+K]+ 743.24941 274.1
[M+H-H2O]+ 687.28351 255.9
[M+HCOO]- 749.28445 282.6
[M+CH3COO]- 763.30010 270.9
[M+Na-2H]- 725.26092 263.3
[M]+ 704.28570 271.1
[M]- 704.28680 271.1
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.