PubChemLite - 263842-91-7 (C36H42O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCCC5)O

InChI

InChI=1S/C36H42O7S2/c1-24-21-32(29(35(2,3)4)22-31(24)43-45(40,41)28-13-9-6-10-14-28)44-33-30(38)23-36(42-34(33)39,26-11-7-5-8-12-26)20-19-25-15-17-27(37)18-16-25/h6,9-10,13-18,21-22,26,37-38H,5,7-8,11-12,19-20,23H2,1-4H3

InChIKey

GQRIIZJPHRQRBK-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate

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]+	651.24448	250.3
[M+Na]+	673.22642	251.2
[M-H]-	649.22992	260.2
[M+NH4]+	668.27102	249.5
[M+K]+	689.20036	247.2
[M+H-H2O]+	633.23446	239.5
[M+HCOO]-	695.23540	249.5
[M+CH3COO]-	709.25105	260.4
[M+Na-2H]-	671.21187	249.9
[M]+	650.23665	251.6
[M]-	650.23775	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.24448

250.3

[M+Na]+

673.22642

251.2

[M-H]-

649.22992

260.2

[M+NH4]+

668.27102

249.5

[M+K]+

689.20036

247.2

[M+H-H2O]+

633.23446

239.5

[M+HCOO]-

695.23540

249.5

[M+CH3COO]-

709.25105

260.4

[M+Na-2H]-

671.21187

249.9

[M]+

650.23665

251.6

[M]-

650.23775

251.6

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

263842-91-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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