PubChemLite - 18434-08-7 (C48H66O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC)COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)OCC(CCCC)CCCCCC

InChI

InChI=1S/C48H66O2/c1-5-9-13-15-19-39(17-11-7-3)37-49-47-33-29-45(30-34-47)43-25-21-41(22-26-43)42-23-27-44(28-24-42)46-31-35-48(36-32-46)50-38-40(18-12-8-4)20-16-14-10-6-2/h21-36,39-40H,5-20,37-38H2,1-4H3

InChIKey

JMLYWQXLJYRYHL-UHFFFAOYSA-N

Compound name

1-(2-butyloctoxy)-4-[4-[4-[4-(2-butyloctoxy)phenyl]phenyl]phenyl]benzene

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]+	675.51358	286.1
[M+Na]+	697.49552	282.0
[M-H]-	673.49902	293.3
[M+NH4]+	692.54012	283.8
[M+K]+	713.46946	272.6
[M+H-H2O]+	657.50356	269.9
[M+HCOO]-	719.50450	298.4
[M+CH3COO]-	733.52015	281.0
[M+Na-2H]-	695.48097	274.7
[M]+	674.50575	292.7
[M]-	674.50685	292.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.51358

286.1

[M+Na]+

697.49552

282.0

[M-H]-

673.49902

293.3

[M+NH4]+

692.54012

283.8

[M+K]+

713.46946

272.6

[M+H-H2O]+

657.50356

269.9

[M+HCOO]-

719.50450

298.4

[M+CH3COO]-

733.52015

281.0

[M+Na-2H]-

695.48097

274.7

[M]+

674.50575

292.7

[M]-

674.50685

292.7

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

18434-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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