PubChemLite - Chembl364778 (C31H29Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H29Cl2N3O6S/c32-26-7-4-8-29(30(26)33)43(41,42)36-20-28(39)27(17-21-5-2-1-3-6-21)34(18-22-9-13-24(37)14-10-22)31(40)35(36)19-23-11-15-25(38)16-12-23/h1-16,27-28,37-39H,17-20H2/t27-,28-/m1/s1

InChIKey

AOBRDUIGKHEAHB-VSGBNLITSA-N

Compound name

(5R,6R)-5-benzyl-1-(2,3-dichlorophenyl)sulfonyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-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]+	642.12268	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl364778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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