PubChemLite - Chembl183125 (C32H33N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1S(=O)(=O)N2C[C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C32H33N3O6S/c1-23-7-5-6-10-31(23)42(40,41)35-22-30(38)29(19-24-8-3-2-4-9-24)33(20-25-11-15-27(36)16-12-25)32(39)34(35)21-26-13-17-28(37)18-14-26/h2-18,29-30,36-38H,19-22H2,1H3/t29-,30-/m1/s1

InChIKey

NSENBIADJFSRLP-LOYHVIPDSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(2-methylphenyl)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]+	588.21628	247.6
[M+Na]+	610.19822	250.6
[M-H]-	586.20172	255.7
[M+NH4]+	605.24282	244.1
[M+K]+	626.17216	249.5
[M+H-H2O]+	570.20626	234.9
[M+HCOO]-	632.20720	251.7
[M+CH3COO]-	646.22285	250.1
[M+Na-2H]-	608.18367	243.3
[M]+	587.20845	244.1
[M]-	587.20955	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.21628

247.6

[M+Na]+

610.19822

250.6

[M-H]-

586.20172

255.7

[M+NH4]+

605.24282

244.1

[M+K]+

626.17216

249.5

[M+H-H2O]+

570.20626

234.9

[M+HCOO]-

632.20720

251.7

[M+CH3COO]-

646.22285

250.1

[M+Na-2H]-

608.18367

243.3

[M]+

587.20845

244.1

[M]-

587.20955

244.1

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

Chembl183125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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