PubChemLite - Chembl315300 (C36H35N3O3)

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=NC=C3)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O

InChI

InChI=1S/C36H35N3O3/c40-34-32(22-26-9-3-1-4-10-26)38(24-28-17-19-37-20-18-28)36(42)39(33(35(34)41)23-27-11-5-2-6-12-27)25-29-15-16-30-13-7-8-14-31(30)21-29/h1-21,32-35,40-41H,22-25H2/t32-,33-,34+,35+/m1/s1

InChIKey

CUWXKTMQEYYKBE-WDKGQIBQSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphthalen-2-ylmethyl)-3-(pyridin-4-ylmethyl)-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]+	558.27508	248.0
[M+Na]+	580.25702	251.2
[M-H]-	556.26052	257.0
[M+NH4]+	575.30162	246.4
[M+K]+	596.23096	246.5
[M+H-H2O]+	540.26506	233.1
[M+HCOO]-	602.26600	256.4
[M+CH3COO]-	616.28165	250.5
[M+Na-2H]-	578.24247	244.7
[M]+	557.26725	241.2
[M]-	557.26835	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.27508

248.0

[M+Na]+

580.25702

251.2

[M-H]-

556.26052

257.0

[M+NH4]+

575.30162

246.4

[M+K]+

596.23096

246.5

[M+H-H2O]+

540.26506

233.1

[M+HCOO]-

602.26600

256.4

[M+CH3COO]-

616.28165

250.5

[M+Na-2H]-

578.24247

244.7

[M]+

557.26725

241.2

[M]-

557.26835

241.2

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

Chembl315300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe