PubChemLite - 361342-49-6 (C48H30O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=CC5=CC=CC=C5C(=C4O)C6=C(C(=CC7=CC=CC=C76)C8=C9C=CC=CC9=CC1=CC=CC=C18)O

InChI

InChI=1S/C48H30O2/c49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-28,49-50H

InChIKey

XJKZPSCYLJRHEN-UHFFFAOYSA-N

Compound name

3-anthracen-9-yl-1-(3-anthracen-9-yl-2-hydroxynaphthalen-1-yl)naphthalen-2-ol

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]+	639.23188	257.2
[M+Na]+	661.21382	264.3
[M-H]-	637.21732	269.6
[M+NH4]+	656.25842	259.3
[M+K]+	677.18776	254.1
[M+H-H2O]+	621.22186	237.3
[M+HCOO]-	683.22280	266.5
[M+CH3COO]-	697.23845	260.0
[M+Na-2H]-	659.19927	260.4
[M]+	638.22405	256.3
[M]-	638.22515	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.23188

257.2

[M+Na]+

661.21382

264.3

[M-H]-

637.21732

269.6

[M+NH4]+

656.25842

259.3

[M+K]+

677.18776

254.1

[M+H-H2O]+

621.22186

237.3

[M+HCOO]-

683.22280

266.5

[M+CH3COO]-

697.23845

260.0

[M+Na-2H]-

659.19927

260.4

[M]+

638.22405

256.3

[M]-

638.22515

256.3

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

361342-49-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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