PubChemLite - 5-tert-butyl-2-(2-(4-(2-(5-tert-butylbenzoxazol-2-yl)vinyl)phenyl)vinyl)benzoxazole (C32H32N2O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC2=C(OC(=N2)/C=C/C3=CC=C(C=C3)/C=C/C4=NC5=C(O4)C=CC(=C5)C(C)(C)C)C=C1)(C)C

InChI

InChI=1S/C32H32N2O2/c1-31(2,3)23-13-15-27-25(19-23)33-29(35-27)17-11-21-7-9-22(10-8-21)12-18-30-34-26-20-24(32(4,5)6)14-16-28(26)36-30/h7-20H,1-6H3/b17-11+,18-12+

InChIKey

UNGZKPWANFSGJU-JYFOCSDGSA-N

Compound name

5-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole

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]+	477.25365	227.4
[M+Na]+	499.23559	237.7
[M-H]-	475.23909	238.9
[M+NH4]+	494.28019	236.0
[M+K]+	515.20953	231.6
[M+H-H2O]+	459.24363	218.5
[M+HCOO]-	521.24457	243.2
[M+CH3COO]-	535.26022	236.5
[M+Na-2H]-	497.22104	228.2
[M]+	476.24582	235.5
[M]-	476.24692	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.25365

227.4

[M+Na]+

499.23559

237.7

[M-H]-

475.23909

238.9

[M+NH4]+

494.28019

236.0

[M+K]+

515.20953

231.6

[M+H-H2O]+

459.24363

218.5

[M+HCOO]-

521.24457

243.2

[M+CH3COO]-

535.26022

236.5

[M+Na-2H]-

497.22104

228.2

[M]+

476.24582

235.5

[M]-

476.24692

235.5

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

5-tert-butyl-2-(2-(4-(2-(5-tert-butylbenzoxazol-2-yl)vinyl)phenyl)vinyl)benzoxazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe