PubChemLite - Schembl6302874 (C26H38O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3CCCO3)C(C)C)O

InChI

InChI=1S/C26H38O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h12-13,16,19,27-28H,7-11,14-15H2,1-6H3

InChIKey

KPYJFISDJDDXKI-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(oxolan-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]+	463.25128	212.2
[M+Na]+	485.23322	216.2
[M-H]-	461.23672	219.8
[M+NH4]+	480.27782	221.5
[M+K]+	501.20716	214.1
[M+H-H2O]+	445.24126	206.8
[M+HCOO]-	507.24220	218.1
[M+CH3COO]-	521.25785	231.3
[M+Na-2H]-	483.21867	207.5
[M]+	462.24345	216.2
[M]-	462.24455	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25128

212.2

[M+Na]+

485.23322

216.2

[M-H]-

461.23672

219.8

[M+NH4]+

480.27782

221.5

[M+K]+

501.20716

214.1

[M+H-H2O]+

445.24126

206.8

[M+HCOO]-

507.24220

218.1

[M+CH3COO]-

521.25785

231.3

[M+Na-2H]-

483.21867

207.5

[M]+

462.24345

216.2

[M]-

462.24455

216.2

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

Schembl6302874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe