PubChemLite - (4r,5r)-4-benzyl-5-hydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one (C28H32N2O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N([C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO

InChI

InChI=1S/C28H32N2O4/c31-19-24-10-6-22(7-11-24)17-29-15-14-27(33)26(16-21-4-2-1-3-5-21)30(28(29)34)18-23-8-12-25(20-32)13-9-23/h1-13,26-27,31-33H,14-20H2/t26-,27-/m1/s1

InChIKey

XAKBSQVMRJLXFU-KAYWLYCHSA-N

Compound name

(4R,5R)-4-benzyl-5-hydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]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]+	461.24348	217.6
[M+Na]+	483.22542	220.1
[M-H]-	459.22892	223.8
[M+NH4]+	478.27002	220.3
[M+K]+	499.19936	218.3
[M+H-H2O]+	443.23346	206.0
[M+HCOO]-	505.23440	228.6
[M+CH3COO]-	519.25005	222.4
[M+Na-2H]-	481.21087	214.1
[M]+	460.23565	211.6
[M]-	460.23675	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24348

217.6

[M+Na]+

483.22542

220.1

[M-H]-

459.22892

223.8

[M+NH4]+

478.27002

220.3

[M+K]+

499.19936

218.3

[M+H-H2O]+

443.23346

206.0

[M+HCOO]-

505.23440

228.6

[M+CH3COO]-

519.25005

222.4

[M+Na-2H]-

481.21087

214.1

[M]+

460.23565

211.6

[M]-

460.23675

211.6

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

(4r,5r)-4-benzyl-5-hydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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