PubChemLite - Chembl182611 (C32H31N3O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](N(C(=O)N(N1C(=O)C2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C32H31N3O5/c36-27-15-11-24(12-16-27)20-33-29(19-23-7-3-1-4-8-23)30(38)22-34(31(39)26-9-5-2-6-10-26)35(32(33)40)21-25-13-17-28(37)18-14-25/h1-18,29-30,36-38H,19-22H2/t29-,30-/m1/s1

InChIKey

VRSJYTMZDYBQTL-LOYHVIPDSA-N

Compound name

(5R,6R)-1-benzoyl-5-benzyl-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]+	538.23368	237.1
[M+Na]+	560.21562	239.7
[M-H]-	536.21912	245.1
[M+NH4]+	555.26022	234.9
[M+K]+	576.18956	238.1
[M+H-H2O]+	520.22366	223.2
[M+HCOO]-	582.22460	245.7
[M+CH3COO]-	596.24025	240.2
[M+Na-2H]-	558.20107	232.5
[M]+	537.22585	230.6
[M]-	537.22695	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.23368

237.1

[M+Na]+

560.21562

239.7

[M-H]-

536.21912

245.1

[M+NH4]+

555.26022

234.9

[M+K]+

576.18956

238.1

[M+H-H2O]+

520.22366

223.2

[M+HCOO]-

582.22460

245.7

[M+CH3COO]-

596.24025

240.2

[M+Na-2H]-

558.20107

232.5

[M]+

537.22585

230.6

[M]-

537.22695

230.6

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

Chembl182611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe