PubChemLite - Chembl294331 (C35H34N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C=O)CC4=CC(=CC=C4)C=O)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C35H34N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,23-24,31-34,40-41H,19-22H2/t31-,32-,33+,34+/m1/s1

InChIKey

SCAKARIEFOIUDT-WZJLIZBTSA-N

Compound name

3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde

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]+	563.25405	246.4
[M+Na]+	585.23599	249.2
[M-H]-	561.23949	256.4
[M+NH4]+	580.28059	245.1
[M+K]+	601.20993	247.1
[M+H-H2O]+	545.24403	232.7
[M+HCOO]-	607.24497	257.6
[M+CH3COO]-	621.26062	249.8
[M+Na-2H]-	583.22144	240.5
[M]+	562.24622	242.0
[M]-	562.24732	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25405

246.4

[M+Na]+

585.23599

249.2

[M-H]-

561.23949

256.4

[M+NH4]+

580.28059

245.1

[M+K]+

601.20993

247.1

[M+H-H2O]+

545.24403

232.7

[M+HCOO]-

607.24497

257.6

[M+CH3COO]-

621.26062

249.8

[M+Na-2H]-

583.22144

240.5

[M]+

562.24622

242.0

[M]-

562.24732

242.0

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

Chembl294331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe