PubChemLite - Schembl7405153 (C31H36N4O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC(=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/C31H36N4O6/c36-26-10-6-24(7-11-26)19-33-28(18-23-4-2-1-3-5-23)29(38)21-34(30(39)22-32-14-16-41-17-15-32)35(31(33)40)20-25-8-12-27(37)13-9-25/h1-13,28-29,36-38H,14-22H2/t28-,29-/m1/s1

InChIKey

PIGPHTJVRPEQKL-FQLXRVMXSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(2-morpholin-4-ylacetyl)-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]+	561.27078	241.2
[M+Na]+	583.25272	241.5
[M-H]-	559.25622	247.6
[M+NH4]+	578.29732	235.2
[M+K]+	599.22666	241.4
[M+H-H2O]+	543.26076	225.5
[M+HCOO]-	605.26170	244.2
[M+CH3COO]-	619.27735	242.4
[M+Na-2H]-	581.23817	234.8
[M]+	560.26295	232.9
[M]-	560.26405	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.27078

241.2

[M+Na]+

583.25272

241.5

[M-H]-

559.25622

247.6

[M+NH4]+

578.29732

235.2

[M+K]+

599.22666

241.4

[M+H-H2O]+

543.26076

225.5

[M+HCOO]-

605.26170

244.2

[M+CH3COO]-

619.27735

242.4

[M+Na-2H]-

581.23817

234.8

[M]+

560.26295

232.9

[M]-

560.26405

232.9

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

Schembl7405153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe