PubChemLite - Schembl6298369 (C26H34O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1O)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(S3)CO)C(C)C)O

InChI

InChI=1S/C26H34O5S2/c1-15(2)26(10-9-17-7-8-18(14-27)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(28)12-19(22)25(4,5)6/h7-8,11-12,15,27-29H,9-10,13-14H2,1-6H3

InChIKey

WOKUTPZJRIKMSU-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-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]+	491.19203	213.0
[M+Na]+	513.17397	218.3
[M-H]-	489.17747	218.7
[M+NH4]+	508.21857	222.2
[M+K]+	529.14791	213.2
[M+H-H2O]+	473.18201	208.0
[M+HCOO]-	535.18295	215.9
[M+CH3COO]-	549.19860	233.0
[M+Na-2H]-	511.15942	208.6
[M]+	490.18420	218.8
[M]-	490.18530	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19203

213.0

[M+Na]+

513.17397

218.3

[M-H]-

489.17747

218.7

[M+NH4]+

508.21857

222.2

[M+K]+

529.14791

213.2

[M+H-H2O]+

473.18201

208.0

[M+HCOO]-

535.18295

215.9

[M+CH3COO]-

549.19860

233.0

[M+Na-2H]-

511.15942

208.6

[M]+

490.18420

218.8

[M]-

490.18530

218.8

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

Schembl6298369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe