PubChemLite - 2h-pyran-2-one, 3-[[4-amino-2-(1,1-dimethylethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-6-[2-(1h-pyrazol-3-yl)ethyl]- (C24H33N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=NN3)C(C)C)O

InChI

InChI=1S/C24H33N3O3S/c1-14(2)24(9-7-16-8-10-26-27-16)13-19(28)21(22(29)30-24)31-20-11-15(3)18(25)12-17(20)23(4,5)6/h8,10-12,14,28H,7,9,13,25H2,1-6H3,(H,26,27)

InChIKey

YLOUZRQVIUEOSZ-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-propan-2-yl-2-[2-(1H-pyrazol-5-yl)ethyl]-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]+	444.23155	208.9
[M+Na]+	466.21349	215.1
[M-H]-	442.21699	213.9
[M+NH4]+	461.25809	217.2
[M+K]+	482.18743	209.9
[M+H-H2O]+	426.22153	201.6
[M+HCOO]-	488.22247	216.5
[M+CH3COO]-	502.23812	230.0
[M+Na-2H]-	464.19894	204.8
[M]+	443.22372	210.8
[M]-	443.22482	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23155

208.9

[M+Na]+

466.21349

215.1

[M-H]-

442.21699

213.9

[M+NH4]+

461.25809

217.2

[M+K]+

482.18743

209.9

[M+H-H2O]+

426.22153

201.6

[M+HCOO]-

488.22247

216.5

[M+CH3COO]-

502.23812

230.0

[M+Na-2H]-

464.19894

204.8

[M]+

443.22372

210.8

[M]-

443.22482

210.8

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

2h-pyran-2-one, 3-[[4-amino-2-(1,1-dimethylethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-6-[2-(1h-pyrazol-3-yl)ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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