PubChemLite - Schembl7999263 (C27H34O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C27H34O6S/c1-17-14-23(20(26(2,3)4)15-22(17)32-13-12-28)34-24-21(30)16-27(5,33-25(24)31)11-10-18-6-8-19(29)9-7-18/h6-9,14-15,28-30H,10-13,16H2,1-5H3

InChIKey

LSUBTLVWVFKVNT-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-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]+	487.21488	217.0
[M+Na]+	509.19682	222.4
[M-H]-	485.20032	223.0
[M+NH4]+	504.24142	224.0
[M+K]+	525.17076	218.5
[M+H-H2O]+	469.20486	208.9
[M+HCOO]-	531.20580	224.8
[M+CH3COO]-	545.22145	234.0
[M+Na-2H]-	507.18227	215.2
[M]+	486.20705	223.0
[M]-	486.20815	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.21488

217.0

[M+Na]+

509.19682

222.4

[M-H]-

485.20032

223.0

[M+NH4]+

504.24142

224.0

[M+K]+

525.17076

218.5

[M+H-H2O]+

469.20486

208.9

[M+HCOO]-

531.20580

224.8

[M+CH3COO]-

545.22145

234.0

[M+Na-2H]-

507.18227

215.2

[M]+

486.20705

223.0

[M]-

486.20815

223.0

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

Schembl7999263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe