PubChemLite - (e)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene (C44H50N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=C(O5)C=CC(=C6)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3

InChIKey

ORAOYEJFZNXENT-UHFFFAOYSA-N

Compound name

5-(2,4,4-trimethylpentan-2-yl)-2-[4-[2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-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]+	639.39448	269.9
[M+Na]+	661.37642	276.1
[M-H]-	637.37992	283.4
[M+NH4]+	656.42102	271.2
[M+K]+	677.35036	270.9
[M+H-H2O]+	621.38446	259.4
[M+HCOO]-	683.38540	278.6
[M+CH3COO]-	697.40105	270.4
[M+Na-2H]-	659.36187	268.9
[M]+	638.38665	278.3
[M]-	638.38775	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.39448

269.9

[M+Na]+

661.37642

276.1

[M-H]-

637.37992

283.4

[M+NH4]+

656.42102

271.2

[M+K]+

677.35036

270.9

[M+H-H2O]+

621.38446

259.4

[M+HCOO]-

683.38540

278.6

[M+CH3COO]-

697.40105

270.4

[M+Na-2H]-

659.36187

268.9

[M]+

638.38665

278.3

[M]-

638.38775

278.3

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

(e)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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