PubChemLite - Chembl364777 (C32H30F3N3O6S)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C32H30F3N3O6S/c33-32(34,35)25-10-16-28(17-11-25)45(43,44)38-21-30(41)29(18-22-4-2-1-3-5-22)36(19-23-6-12-26(39)13-7-23)31(42)37(38)20-24-8-14-27(40)15-9-24/h1-17,29-30,39-41H,18-21H2/t29-,30-/m1/s1

InChIKey

AFQXHBYKRRFKCH-LOYHVIPDSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazepan-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	642.18798	251.4
[M+Na]+	664.16992	254.7
[M-H]-	640.17342	255.9
[M+NH4]+	659.21452	245.9
[M+K]+	680.14386	253.4
[M+H-H2O]+	624.17796	236.6
[M+HCOO]-	686.17890	251.2
[M+CH3COO]-	700.19455	255.1
[M+Na-2H]-	662.15537	247.5
[M]+	641.18015	245.0
[M]-	641.18125	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.18798

251.4

[M+Na]+

664.16992

254.7

[M-H]-

640.17342

255.9

[M+NH4]+

659.21452

245.9

[M+K]+

680.14386

253.4

[M+H-H2O]+

624.17796

236.6

[M+HCOO]-

686.17890

251.2

[M+CH3COO]-

700.19455

255.1

[M+Na-2H]-

662.15537

247.5

[M]+

641.18015

245.0

[M]-

641.18125

245.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl364777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe