CID 3010473

Chembl361059

Structural Information

Molecular Formula
C31H30FN3O6S
SMILES
C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=CC(=C2)F)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H30FN3O6S/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
QZBYUBPFEPCXED-LOYHVIPDSA-N
Compound name
(5R,6R)-5-benzyl-1-(3-fluorophenyl)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

591.18396 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.19124 245.3
[M+Na]+ 614.17318 248.8
[M-H]- 590.17668 252.3
[M+NH4]+ 609.21778 241.7
[M+K]+ 630.14712 247.4
[M+H-H2O]+ 574.18122 231.9
[M+HCOO]- 636.18216 248.8
[M+CH3COO]- 650.19781 247.7
[M+Na-2H]- 612.15863 241.1
[M]+ 591.18341 240.8
[M]- 591.18451 240.8
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.