CID 3010483

Chembl361752

Structural Information

Molecular Formula
C31H29Cl2N3O6S
SMILES
C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H29Cl2N3O6S/c32-24-10-15-30(27(33)17-24)43(41,42)36-20-29(39)28(16-21-4-2-1-3-5-21)34(18-22-6-11-25(37)12-7-22)31(40)35(36)19-23-8-13-26(38)14-9-23/h1-15,17,28-29,37-39H,16,18-20H2/t28-,29-/m1/s1
InChIKey
VQKAJFWXZLBVNV-FQLXRVMXSA-N
Compound name
(5R,6R)-5-benzyl-1-(2,4-dichlorophenyl)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

641.1154 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.12268 247.6
[M+Na]+ 664.10462 253.9
[M-H]- 640.10812 255.4
[M+NH4]+ 659.14922 244.5
[M+K]+ 680.07856 252.8
[M+H-H2O]+ 624.11266 234.9
[M+HCOO]- 686.11360 244.0
[M+CH3COO]- 700.12925 250.5
[M+Na-2H]- 662.09007 243.2
[M]+ 641.11485 248.3
[M]- 641.11595 248.3
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.