PubChemLite - 89447-58-5 (C36H58O2S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(C)(C)CC(C)(C)C)SSC2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)OCCCC

InChI

InChI=1S/C36H58O2S2/c1-13-15-21-37-29-19-17-27(35(9,10)25-33(3,4)5)23-31(29)39-40-32-24-28(36(11,12)26-34(6,7)8)18-20-30(32)38-22-16-14-2/h17-20,23-24H,13-16,21-22,25-26H2,1-12H3

InChIKey

OWSMQAVEBQWCTI-UHFFFAOYSA-N

Compound name

1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)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]+	587.39508	246.4
[M+Na]+	609.37702	247.4
[M-H]-	585.38052	249.9
[M+NH4]+	604.42162	251.4
[M+K]+	625.35096	240.7
[M+H-H2O]+	569.38506	236.9
[M+HCOO]-	631.38600	247.6
[M+CH3COO]-	645.40165	262.1
[M+Na-2H]-	607.36247	242.8
[M]+	586.38725	257.7
[M]-	586.38835	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.39508

246.4

[M+Na]+

609.37702

247.4

[M-H]-

585.38052

249.9

[M+NH4]+

604.42162

251.4

[M+K]+

625.35096

240.7

[M+H-H2O]+

569.38506

236.9

[M+HCOO]-

631.38600

247.6

[M+CH3COO]-

645.40165

262.1

[M+Na-2H]-

607.36247

242.8

[M]+

586.38725

257.7

[M]-

586.38835

257.7

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

89447-58-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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