CID 462316

Substituted cyclic urea 25

Structural Information

Molecular Formula
C35H38N2O3S2
SMILES
CSC1=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)SC)O)O
InChI
InChI=1S/C35H38N2O3S2/c1-41-29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(42-2)20-16-26)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
BZDQGKJBMUHQGC-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-methylsulfanylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.23236 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23964 249.8
[M+Na]+ 621.22158 251.8
[M-H]- 597.22508 258.3
[M+NH4]+ 616.26618 248.5
[M+K]+ 637.19552 247.6
[M+H-H2O]+ 581.22962 238.3
[M+HCOO]- 643.23056 251.8
[M+CH3COO]- 657.24621 251.8
[M+Na-2H]- 619.20703 241.9
[M]+ 598.23181 246.9
[M]- 598.23291 246.9
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.