PubChemLite - Schembl7642626 (C28H36O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,29-31H,11-12,15-16H2,1-6H3/t28-/m0/s1

InChIKey

FZMLIYWZNOUIDF-NDEPHWFRSA-N

Compound name

(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)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]+	485.23561	216.9
[M+Na]+	507.21755	221.8
[M-H]-	483.22105	222.9
[M+NH4]+	502.26215	224.1
[M+K]+	523.19149	217.7
[M+H-H2O]+	467.22559	209.2
[M+HCOO]-	529.22653	223.2
[M+CH3COO]-	543.24218	235.6
[M+Na-2H]-	505.20300	213.5
[M]+	484.22778	221.4
[M]-	484.22888	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23561

216.9

[M+Na]+

507.21755

221.8

[M-H]-

483.22105

222.9

[M+NH4]+

502.26215

224.1

[M+K]+

523.19149

217.7

[M+H-H2O]+

467.22559

209.2

[M+HCOO]-

529.22653

223.2

[M+CH3COO]-

543.24218

235.6

[M+Na-2H]-

505.20300

213.5

[M]+

484.22778

221.4

[M]-

484.22888

221.4

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

Schembl7642626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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