PubChemLite - 3-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-6-[4-[(2-methylthiazol-4-yl)methoxy]phenyl]pyran-2-one (C27H27NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CSC(=N4)C)O

InChI

InChI=1S/C27H27NO4S2/c1-16-6-11-21(27(3,4)5)24(12-16)34-25-22(29)13-23(32-26(25)30)18-7-9-20(10-8-18)31-14-19-15-33-17(2)28-19/h6-13,15,29H,14H2,1-5H3

InChIKey

GXAFXICMXFCYOI-UHFFFAOYSA-N

Compound name

3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pyran-2-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]+	494.14543	219.0
[M+Na]+	516.12737	228.8
[M-H]-	492.13087	230.8
[M+NH4]+	511.17197	226.3
[M+K]+	532.10131	222.3
[M+H-H2O]+	476.13541	210.8
[M+HCOO]-	538.13635	228.6
[M+CH3COO]-	552.15200	235.6
[M+Na-2H]-	514.11282	215.8
[M]+	493.13760	227.4
[M]-	493.13870	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14543

219.0

[M+Na]+

516.12737

228.8

[M-H]-

492.13087

230.8

[M+NH4]+

511.17197

226.3

[M+K]+

532.10131

222.3

[M+H-H2O]+

476.13541

210.8

[M+HCOO]-

538.13635

228.6

[M+CH3COO]-

552.15200

235.6

[M+Na-2H]-

514.11282

215.8

[M]+

493.13760

227.4

[M]-

493.13870

227.4

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

3-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-6-[4-[(2-methylthiazol-4-yl)methoxy]phenyl]pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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