PubChemLite - Chembl431910 (C41H36N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5)/C=C/C7=CC=CC=C7)O

InChI

InChI=1S/C41H36N2O2/c44-40-38(24-21-30-11-3-1-4-12-30)42(28-32-19-22-34-15-7-9-17-36(34)25-32)41(45)43(39(40)27-31-13-5-2-6-14-31)29-33-20-23-35-16-8-10-18-37(35)26-33/h1-26,38-40,44H,27-29H2/b24-21+/t38-,39-,40-/m1/s1

InChIKey

YVAWGEUEZUQGNK-DHVOVQPJSA-N

Compound name

(4R,5S,6R)-4-benzyl-5-hydroxy-1,3-bis(naphthalen-2-ylmethyl)-6-[(E)-2-phenylethenyl]-1,3-diazinan-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]+	589.28493	253.5
[M+Na]+	611.26687	257.0
[M-H]-	587.27037	263.7
[M+NH4]+	606.31147	252.5
[M+K]+	627.24081	245.1
[M+H-H2O]+	571.27491	235.2
[M+HCOO]-	633.27585	263.0
[M+CH3COO]-	647.29150	255.8
[M+Na-2H]-	609.25232	251.4
[M]+	588.27710	248.8
[M]-	588.27820	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.28493

253.5

[M+Na]+

611.26687

257.0

[M-H]-

587.27037

263.7

[M+NH4]+

606.31147

252.5

[M+K]+

627.24081

245.1

[M+H-H2O]+

571.27491

235.2

[M+HCOO]-

633.27585

263.0

[M+CH3COO]-

647.29150

255.8

[M+Na-2H]-

609.25232

251.4

[M]+

588.27710

248.8

[M]-

588.27820

248.8

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

Chembl431910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe