PubChemLite - Schembl6296365 (C26H35NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=NC=C(S3)C)C(C)C)O

InChI

InChI=1S/C26H35NO4S2/c1-15(2)26(9-8-22-27-13-17(4)32-22)12-20(29)23(24(30)31-26)33-21-10-16(3)18(14-28)11-19(21)25(5,6)7/h10-11,13,15,28-29H,8-9,12,14H2,1-7H3

InChIKey

ZLALOTZACPVKOR-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-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]+	490.20802	213.6
[M+Na]+	512.18996	219.9
[M-H]-	488.19346	219.5
[M+NH4]+	507.23456	222.4
[M+K]+	528.16390	214.6
[M+H-H2O]+	472.19800	207.8
[M+HCOO]-	534.19894	216.6
[M+CH3COO]-	548.21459	235.4
[M+Na-2H]-	510.17541	208.6
[M]+	489.20019	220.1
[M]-	489.20129	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20802

213.6

[M+Na]+

512.18996

219.9

[M-H]-

488.19346

219.5

[M+NH4]+

507.23456

222.4

[M+K]+

528.16390

214.6

[M+H-H2O]+

472.19800

207.8

[M+HCOO]-

534.19894

216.6

[M+CH3COO]-

548.21459

235.4

[M+Na-2H]-

510.17541

208.6

[M]+

489.20019

220.1

[M]-

489.20129

220.1

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

Schembl6296365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe