PubChemLite - Chembl305228 (C33H34N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)O)O)CC5=CC=C(C=C5)O

InChI

InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1

InChIKey

RPTJRADKZYANBI-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-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]+	539.25405	239.4
[M+Na]+	561.23599	241.7
[M-H]-	537.23949	247.4
[M+NH4]+	556.28059	238.1
[M+K]+	577.20993	240.0
[M+H-H2O]+	521.24403	226.7
[M+HCOO]-	583.24497	248.2
[M+CH3COO]-	597.26062	242.5
[M+Na-2H]-	559.22144	233.9
[M]+	538.24622	232.7
[M]-	538.24732	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25405

239.4

[M+Na]+

561.23599

241.7

[M-H]-

537.23949

247.4

[M+NH4]+

556.28059

238.1

[M+K]+

577.20993

240.0

[M+H-H2O]+

521.24403

226.7

[M+HCOO]-

583.24497

248.2

[M+CH3COO]-

597.26062

242.5

[M+Na-2H]-

559.22144

233.9

[M]+

538.24622

232.7

[M]-

538.24732

232.7

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

Chembl305228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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