CID 3010471

Chembl435092

Structural Information

Molecular Formula
C31H30BrN3O6S
SMILES
C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC(=CC=C2)Br)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H30BrN3O6S/c32-25-7-4-8-28(18-25)42(40,41)35-21-30(38)29(17-22-5-2-1-3-6-22)33(19-23-9-13-26(36)14-10-23)31(39)34(35)20-24-11-15-27(37)16-12-24/h1-16,18,29-30,36-38H,17,19-21H2/t29-,30-/m1/s1
InChIKey
BIABWRJXWCEQFZ-LOYHVIPDSA-N
Compound name
(5R,6R)-5-benzyl-1-(3-bromophenyl)sulfonyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.1039 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.11118 237.7
[M+Na]+ 674.09312 242.7
[M-H]- 650.09662 247.6
[M+NH4]+ 669.13772 236.4
[M+K]+ 690.06706 236.0
[M+H-H2O]+ 634.10116 232.7
[M+HCOO]- 696.10210 241.0
[M+CH3COO]- 710.11775 242.3
[M+Na-2H]- 672.07857 236.0
[M]+ 651.10335 251.4
[M]- 651.10445 251.4
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.