PubChemLite - 128544-06-9 (C34H26O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)OS(=O)(=O)C6=CC=C(C=C6)C

InChI

InChI=1S/C34H26O6S2/c1-23-11-17-27(18-12-23)41(35,36)39-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)40-42(37,38)28-19-13-24(2)14-20-28/h3-22H,1-2H3

InChIKey

BKYJBVWKVKRIDN-UHFFFAOYSA-N

Compound name

[1-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzenesulfonate

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]+	595.12435	235.4
[M+Na]+	617.10629	254.3
[M+NH4]+	612.15089	242.7
[M+K]+	633.08023	240.6
[M-H]-	593.10979	244.2
[M+Na-2H]-	615.09174	248.6
[M]+	594.11652	242.2
[M]-	594.11762	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.12435

235.4

[M+Na]+

617.10629

254.3

[M+NH4]+

612.15089

242.7

[M+K]+

633.08023

240.6

[M-H]-

593.10979

244.2

[M+Na-2H]-

615.09174

248.6

[M]+

594.11652

242.2

[M]-

594.11762

242.2

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

128544-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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