PubChemLite - (4s)-(+)-4-[4-(tert-butyl)phenyl]-alpha-[(4s)-4-[4-(tert-butyl)phenyl]-2-oxazolidinylidene]-2-oxazolineacetonitrile (C28H33N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)[C@H]2CO/C(=C(\C#N)/C3=N[C@H](CO3)C4=CC=C(C=C4)C(C)(C)C)/N2

InChI

InChI=1S/C28H33N3O2/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6/h7-14,23-24,30H,16-17H2,1-6H3/b25-22+/t23-,24-/m1/s1

InChIKey

MWECWWUUZLQWRQ-MJIBFJBCSA-N

Compound name

(2E)-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]acetonitrile

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]+	444.26454	208.9
[M+Na]+	466.24648	219.4
[M+NH4]+	461.29108	210.9
[M+K]+	482.22042	214.3
[M-H]-	442.24998	207.5
[M+Na-2H]-	464.23193	211.1
[M]+	443.25671	209.3
[M]-	443.25781	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.26454

208.9

[M+Na]+

466.24648

219.4

[M+NH4]+

461.29108

210.9

[M+K]+

482.22042

214.3

[M-H]-

442.24998

207.5

[M+Na-2H]-

464.23193

211.1

[M]+

443.25671

209.3

[M]-

443.25781

209.3

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

(4s)-(+)-4-[4-(tert-butyl)phenyl]-alpha-[(4s)-4-[4-(tert-butyl)phenyl]-2-oxazolidinylidene]-2-oxazolineacetonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe