CID 469352

Cyclic urea deriv. 9u

Structural Information

Molecular Formula
C47H46N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=C(C=C5)OCC6=CC=CC=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C47H46N2O5/c50-45-43(29-35-13-5-1-6-14-35)48(31-37-21-25-41(26-22-37)53-33-39-17-9-3-10-18-39)47(52)49(44(46(45)51)30-36-15-7-2-8-16-36)32-38-23-27-42(28-24-38)54-34-40-19-11-4-12-20-40/h1-28,43-46,50-51H,29-34H2/t43-,44-,45+,46+/m1/s1
InChIKey
KIJBIRLBDZTICZ-NLBJKKAISA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.3407 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.34798 286.1
[M+Na]+ 741.32992 284.9
[M-H]- 717.33342 299.0
[M+NH4]+ 736.37452 277.2
[M+K]+ 757.30386 282.4
[M+H-H2O]+ 701.33796 268.8
[M+HCOO]- 763.33890 293.8
[M+CH3COO]- 777.35455 285.1
[M+Na-2H]- 739.31537 278.3
[M]+ 718.34015 280.0
[M]- 718.34125 280.0
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.