PubChemLite - (4r,5s,4'r,5's)-2,2'-methylenebis(4,5-diphenyl-2-oxazoline) (C31H26N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=N2)CC3=N[C@@H]([C@@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2/t28-,29-,30+,31+/m1/s1

InChIKey

BVEHHQYXICTXGR-VKONIRKNSA-N

Compound name

(4R,5S)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

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]+	459.20671	210.7
[M+Na]+	481.18865	216.3
[M-H]-	457.19215	227.4
[M+NH4]+	476.23325	215.5
[M+K]+	497.16259	210.6
[M+H-H2O]+	441.19669	198.5
[M+HCOO]-	503.19763	228.1
[M+CH3COO]-	517.21328	219.0
[M+Na-2H]-	479.17410	207.5
[M]+	458.19888	209.7
[M]-	458.19998	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20671

210.7

[M+Na]+

481.18865

216.3

[M-H]-

457.19215

227.4

[M+NH4]+

476.23325

215.5

[M+K]+

497.16259

210.6

[M+H-H2O]+

441.19669

198.5

[M+HCOO]-

503.19763

228.1

[M+CH3COO]-

517.21328

219.0

[M+Na-2H]-

479.17410

207.5

[M]+

458.19888

209.7

[M]-

458.19998

209.7

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

(4r,5s,4'r,5's)-2,2'-methylenebis(4,5-diphenyl-2-oxazoline)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe