PubChemLite - (4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one (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)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5

InChI

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

InChIKey

SQBOSZXDOHQFAA-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-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	237.9
[M+Na]+	561.23599	239.5
[M-H]-	537.23949	247.5
[M+NH4]+	556.28059	237.3
[M+K]+	577.20993	238.2
[M+H-H2O]+	521.24403	224.3
[M+HCOO]-	583.24497	249.5
[M+CH3COO]-	597.26062	241.5
[M+Na-2H]-	559.22144	234.4
[M]+	538.24622	233.4
[M]-	538.24732	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25405

237.9

[M+Na]+

561.23599

239.5

[M-H]-

537.23949

247.5

[M+NH4]+

556.28059

237.3

[M+K]+

577.20993

238.2

[M+H-H2O]+

521.24403

224.3

[M+HCOO]-

583.24497

249.5

[M+CH3COO]-

597.26062

241.5

[M+Na-2H]-

559.22144

234.4

[M]+

538.24622

233.4

[M]-

538.24732

233.4

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

(4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe