PubChemLite - Chembl435496 (C31H30ClN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H30ClN3O6S/c32-25-10-16-28(17-11-25)42(40,41)35-21-30(38)29(18-22-4-2-1-3-5-22)33(19-23-6-12-26(36)13-7-23)31(39)34(35)20-24-8-14-27(37)15-9-24/h1-17,29-30,36-38H,18-21H2/t29-,30-/m1/s1

InChIKey

AOEVPBCMFKFOLG-LOYHVIPDSA-N

Compound name

(5R,6R)-5-benzyl-1-(4-chlorophenyl)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]+	608.16164	246.5
[M+Na]+	630.14358	251.2
[M-H]-	606.14708	254.6
[M+NH4]+	625.18818	243.5
[M+K]+	646.11752	249.9
[M+H-H2O]+	590.15162	233.8
[M+HCOO]-	652.15256	247.0
[M+CH3COO]-	666.16821	249.4
[M+Na-2H]-	628.12903	242.8
[M]+	607.15381	245.2
[M]-	607.15491	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.16164

246.5

[M+Na]+

630.14358

251.2

[M-H]-

606.14708

254.6

[M+NH4]+

625.18818

243.5

[M+K]+

646.11752

249.9

[M+H-H2O]+

590.15162

233.8

[M+HCOO]-

652.15256

247.0

[M+CH3COO]-

666.16821

249.4

[M+Na-2H]-

628.12903

242.8

[M]+

607.15381

245.2

[M]-

607.15491

245.2

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

Chembl435496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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