CID 462326

Substituted cyclic urea 34

Structural Information

Molecular Formula
C35H38N2O7S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)S(=O)(=O)C)O)O
InChI
InChI=1S/C35H38N2O7S2/c1-45(41,42)29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(20-16-26)46(2,43)44)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKey
KMUAFILYGKAKHD-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-methylsulfonylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.21204 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.21932 262.3
[M+Na]+ 685.20126 263.3
[M-H]- 661.20476 270.9
[M+NH4]+ 680.24586 257.7
[M+K]+ 701.17520 262.9
[M+H-H2O]+ 645.20930 251.0
[M+HCOO]- 707.21024 262.5
[M+CH3COO]- 721.22589 259.8
[M+Na-2H]- 683.18671 258.9
[M]+ 662.21149 260.8
[M]- 662.21259 260.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.