PubChemLite - Chembl122320 (C31H32O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=CC=CC=C2SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C31H32O3S/c32-27-22-31(25-16-8-3-9-17-25,21-20-23-12-4-1-5-13-23)34-30(33)29(27)35-28-19-11-10-18-26(28)24-14-6-2-7-15-24/h1,3-5,8-13,16-19,24,32H,2,6-7,14-15,20-22H2

InChIKey

DAFICGCAELCCPW-UHFFFAOYSA-N

Compound name

5-(2-cyclohexylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

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]+	485.21448	219.6
[M+Na]+	507.19642	222.2
[M-H]-	483.19992	232.0
[M+NH4]+	502.24102	225.9
[M+K]+	523.17036	215.9
[M+H-H2O]+	467.20446	207.5
[M+HCOO]-	529.20540	228.6
[M+CH3COO]-	543.22105	225.4
[M+Na-2H]-	505.18187	217.5
[M]+	484.20665	215.4
[M]-	484.20775	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21448

219.6

[M+Na]+

507.19642

222.2

[M-H]-

483.19992

232.0

[M+NH4]+

502.24102

225.9

[M+K]+

523.17036

215.9

[M+H-H2O]+

467.20446

207.5

[M+HCOO]-

529.20540

228.6

[M+CH3COO]-

543.22105

225.4

[M+Na-2H]-

505.18187

217.5

[M]+

484.20665

215.4

[M]-

484.20775

215.4

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

Chembl122320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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